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The table below contains an alphabetically indexed central listing of all fields contained in the most recent versions of all DSSTox Structure Data (SDF) Files currently offered for download elsewhere on this website. DSSTox Standard Chemical Fields are included in this listing but are separately designated. For each field indexed in this table, the NAMEID of the DSSTox SDF file(s) in which the field is contained is listed under the column DSSTox SDF, linking to the main informational NAMEID SDF Download Page. Some fields in this consolidated table provide abbreviated content compared to that contained within the NAMEID_FieldDefFile (NAMEID=CPDBAS, etc.) reference document for DSSTox Database Files. If a field is indicated to be a DSSTox Standard Chemical Field (yellow highlighted), a link is provided to the main reference document: DSSTox Standard Chemical Field Definition Table. If a field is indicated to be a DSSTox Standard Toxicity Field (light blue highlighted), a link is provided to the More on DSSTox Standard Toxicity Fields information page. More >

Download an MS Excel (2003) version of this table: FieldDefinitionTable_wURLs_20Mar2012.xls

Alphabetical drop down list:
[ * denotes DSSTox Standard Chemical Fields]
[** denotes DSSTox Standard Toxicity Fields]:

A | B | C | D | E | F | G | H | I | J | K | L | M | N | O | P | Q | R | S | T | U | V | W | X | Y | Z
Field Name Field Type DSSTox SDF UnitsAllowable
Values
Description
ActivityCategory_
ER_RBA
defined text NCTRER _ active strong/
active medium/
active weak/
slight binder/
inactive/
For purposes of SAR analysis, Fang et al. (2001) divided the NCTRER data set into five main activity categories:
active strong (ER_RBA > 1),
active medium (1> ER_RBA > 0.01),
active weak (0.01 > ER_RBA > 1E-5),
slight binder (max< 50% inhibition or ER_RBA< 1E-5)
inactive (no activity, equates with NA designation)
ActivityCategory_
MCASE_mg
defined text FDAMDD _ High/
High-Moderate/
Moderate/
Low
The Main Citation (Matthews et al, 2004) reported two different sets of activity classification cutoffs used for separate MCASE analyses of "Inactives" and "Actives". These cutoffs correspond reasonably closely between High and Marginal categories, and almost exactly between Marginal and Low categories in that study. To assist users in identifying both "Active" and "Inactive" classifications from that earlier study, we assigned ActivityCategory_MCASE_mg values to High, High-Moderate, Moderate, and Low, where the High-Moderate category is the only set of compounds that are categorized differently in the two MCASE analyses:

High (0.00001-2.49 mg)
High-Moderate (2.5-2.67 mg)
Moderate (2.7-4.87 mg)
Low (5-999 mg)

Abbreviations in field entries eliminated (FDAMDD_v3a).
ActivityCategory_
MRDD_mmol
defined text FDAMDD _ High/
High-Moderate/
Moderate/
Low-Moderate/
Low
Based on ActivityScore_FDAMDD 100 scale, provides qualitative estimate of activity or potency of chemical within data file; ActivityScore_FDAMDD range listed along with Dose_MRDD_mmol range for each activity category:
High (100-50.1) = (1.3E-8 to 3.6E-4 mmol)
High-Moderate (49-45) = (3.7E-4 to 1.0E-3 mmol)
Moderate (44-30) = (1.1E-3 to 2.2E-2 mmol)
Low-Moderate (29-25) = (2.3E-2 to 6.3E-2 mmol)
Low (24-0) = (6.4E-2 to 1.1E+1 mmol)

Abbreviations in field entries eliminated (FDAMDD_v3a).
ActivityCategory_
Rationale_ChemClass
_ERB
memo NCTRER _ Text Qualitative structure-activity rationale relating what is known or inferred concerning the structural basis for estrogenic activity within each of the 20 structural subclasses (ChemClass_ERB). Brief narrative statement intended to summarize the lengthier discussion in Fang et al. (2001).
ActivityConcernLevel_
Carcinogenicity
defined text DBPCAN _ High/
High-Moderate/
Moderate/
Low-Moderate/
Marginal/
Low/

Concern level predictions are based on expert judgement relative to known carcinogens and using principles of mechanism-based structure-activity analysis. Factors taken into consideration include structural analogy to known carcinogens, toxicokinetic and toxicodynamic factors, potency indicators for a structural analog (such as multispecies, multitarget carcinogens), short-term test data, and metabolic activation. Concern levels are:

High = highly likely to be a potent multispecies, multitarget carcinogen even at low doses;

High-Moderate = highly likely to be an active multispecies/target carcinogen even at moderate doses;

Moderate = likely to be a moderately active multispecies/target carcinogen at relatively high doses or active single species/target carcinogen at low doses;

Low-Moderate = likely to be weakly carcinogenic, or carcinogenic toward a single species/target at relatively high doses;

Marginal = likely to have marginal carcinogenic activity or may be weakly carcinogenic at doses at or exceeding maximum tolerated doses;

Low = unlikely to be carcinogenic

Activities are mapped in ActivityOutcome_DBPCAN as: Low=inactive, Marginal=inconclusive, Low-Moderate to High = active.

Abbreviations in field entries eliminated (DBPCAN_v4a).

ActivityConcernLevel_
Rationale
memo   DBPCAN _ Text Concise narrative statement summarizing evidence supporting the prediction of carcinogenic potential for the DBP chemical. Rationale is derived from mechanism-based SAR analysis, and is strongly reliant on identification of one or a few close structural analogs with known carcinogenicity and supplemented by extensive literature search for genotoxicity and other data.
ActivityConcernLevel_
RationaleSource
defined text    DBPCAN _ Table 5/
Table 6/
Table 7/
Table 9/
author communication/
Source of rationale narrative, either from Main Citation (Tables 5,6,7, or 9) or from supplemental material provided by author communication.
ActivityOutcome_
CPDBAS_Dog_Primates
defined text CPDBAS _ active/
inactive/
blank

An assignment of categorical carcinogenic activity based on evidence for or against activity within the species group in TargetSites_Dog, .._Rhesus, .._Cynomolgus as provided in  the CPDB Summary Table:

"active" = one or more TD50 and tumor site listed for one or more dog/primate carcinogenicity cell (Dog, Rhesus, Cynomulgus, Tree Shrew, Bush Baby);

"inactive" = no TD50 or tumor site listed AND one or more "no positive results" entry for one or more dog/primate carcinogenicity cell, i.e. one or more experiments are reported in the CPDB, but none are positive;

"blank" or null entry indicates no experiments reported in CPDB for the chemical and species category.

New field consistent with PUBCHEM_ACTIVITY_OUTCOME field (CPDBAS_v5b)

ActivityOutcome_
CPDBAS
_Hamster


defined text

CPDBAS
_
active/
inactive/
blank

An assignment of categorical carcinogenic activity based on evidence for or against activity within the species group in TargetSites_Hamster_Male, .._Female, .._Both as provided in  the CPDB Summary Table:

"active" = one or more TD50 and tumor site listed for one or more Hamster carcinogenicity sex/species cell (Hamster Male, Hamster Female, Hamster Both);

"inactive" = no TD50 or tumor site listed AND one or more "no positive results" entry for one or more Hamster carcinogenicity cell, i.e. one or more experiments are reported in the CPDB for species, but none are positive;

"blank" or null entry indicates no experiments reported in CPDB for the chemical and species category.

New field consistent with PUBCHEM_ACTIVITY_OUTCOME field (CPDBAS_v5b)

ActivityOutcome_CPDBAS
_Mouse


defined text

CPDBAS
_

active/
inactive/
unspecified/
blank


An assignment of categorical carcinogenic activity based on evidence for or against activity within the species group inTargetSites_Mouse_Male, .._Female, .._Both as provided in  the CPDB Summary Table:

"active" = one or more TD50 and tumor site listed for one or more Mouse carcinogenicity sex/species cell (Mouse Male, Mouse Female, Mouse Both);

"inactive" = no TD50 or tumor site listed AND one or more "no positive results" entry for one or more Mouse carcinogenicity sex/species cell, i.e. one or more experiments are reported in the CPDB for species, but none are positive;

"unspecified" = NCI/NTP bioassays were the only available experiments and both sexes in the species were evaluated by NCI/NTP as inadequate, corresponds to "NTP bioassay inadequate" entry in TargetSites_Mouse_Male, .._Female field

"blank" or null entry indicates no experiments reported in CPDB for the chemical and species category.

New field consistent with PUBCHEM_ACTIVITY_OUTCOME field (CPDBAS_v5b)
ActivityOutcome_
CPDBAS_MultiCellCall
defined text CPDBAS _ active/
inactive/
blank

An assignment of categorical carcinogenic activity based on multicell evidence for or against activity across TargetSites_species fields (e.g., TargetSites_Rat_Male):

"active" = more than one TD50 or tumor site listed for carcinogenicity sex/species cells (e.g., liver, lung, or Rat Male, Rat Female, etc) where tumor sites may be reported from different experiments;

"inactive" = no TD50 or tumor site listed AND more than one "no positive results" entry for carcinogenicity sex/species cells, i.e. one or more experiments are reported in the CPDB, but none are positive;

"blank" or null entry indicates neither condition for multicell activity nor multicell inactivity is met.

See also ActivityOutcome_CPDBAS_MultiCellCall_Details.

Field name and entries modified to be consistent with PUBCHEM_ACTIVITY_OUTCOME field (CPDBAS_v5b); formerly ActivityCategory_MultiCellCall

ActivityOutcome
_CPDBAS_MultiCellCall
_Details
defined text CPDBAS _ multisite active,
multisex active,
multispecies active/
multisex inactive,
multispecies inactive/
blank
Details pertaining to ActivityOutcome_CPDBAS_MultiCellCall:

"active" entry indicates one or more of the following are listed:

multisite active = multiple tumor sites reported in different experiments

multisex active = male and female sexes (possibly of different species) tested positive for one or more tumor sites, possibly from different experiments;

multispecies active = multiple species (e.g., rat, mouse, etc) tested positive at one or more tumor sites, possibly from different experiments.

"inactive" entry indicates one or more of the following are listed:

multisex inactive = no tumor sites reported in any experiment AND more than one "no positive results" entry for male and female sexes (possibly of different species), possibly from different experiments;

multispecies inactive = no tumor sites reported in any experiment AND more than one "no positive results" entry for multiple species (e.g., rat, mouse, etc), possibly from different experiments;

"blank" or null entry indicates neither condition for multicell activity nor multicell inactivity met in ActivityOutcome_CPDBAS_MultiCellCall.

Field name modified to be consistent with PUBCHEM_ACTIVITY_OUTCOME field (CPDBAS_v5b); formerly ActivityCategory_MultiCellCall_Details
ActivityOutcome_
CPDBAS_Mutagenicity
defined text    CPDBAS _ active/
inactive/

blank

Summary mutagenicity determination in the CPDB Summary Table that is based on overall evaluations (not strain-specific for Salmonella) from two sources of overall evaluations, using the following rules:

A chemical is classified within the CPDB as mutagenic, i.e. "active", in the Salmonella assay if it was evaluated overall as either "mutagenic" or "weakly mutagenic" by Zeiger [4] or as overall "positive" by the EPA Gene-Tox Program [5,6].

All other chemicals evaluated for mutagenicity by these two sources are reported as "inactive".

A "blank" or null entry for a chemical indicates no evaluation of mutagenicity from either source.

Field name and contents modified to be consistent with PUBCHEM_ACTIVITY_OUTCOME field (CPDBAS_v5b); formerly Mutagenicity_SAL_CPDB.

ActivityOutcome_CPDBAS
_Rat

 

defined text

CPDBAS
_
active/
inactive/
unspecified/
blank

An assignment of carcinogenic categorical activity based on evidence for or against activity within the species group in TargetSites_Rat_Male, .._Female, .._Both as provided in  the CPDB Summary Table:

"active" = one or more TD50 and tumor site listed for one or more Rat carcinogenicity sex/species cell (Rat Male, Rat Female, Rat Both);

"inactive" = no TD50 or tumor site listed AND one or more "no positive results" entry for one or more Rat carcinogenicity sex/species cell, i.e. one or more experiments are reported in the CPDB for species, but none are positive;

"unspecified" = NCI/NTP bioassays were the only available experiments and both sexes in the species were evaluated by NCI/NTP as inadequate, corresponds to "NTP bioassay inadequate" entry in TargetSites_Rat_Male, .._Female field

"blank" or null entry indicates no experiments reported in CPDB for the chemical and species category.

New field consistent with PUBCHEM_ACTIVITY_OUTCOME field (CPDBAS_v5b)

ActivityOutcome_
CPDBAS
_SingleCellCall


defined text

CPDBAS
_
active/
inactive/
unspecified/

An assignment of categorical carcinogenic activity based on minimal evidence for or against activity across TargetSites_species fields (e.g., TargetSites_Rat_Male):
"active" = one or more TD50 and tumor site listed for one or more carcinogenicity sex/species cell (e.g., Rat Male, Rat Female, etc);

"inactive" = no TD50 or tumor site listed AND one or more "no positive results" entry for one or more carcinogenicity sex/species cell, i.e. one or more experiments are reported in the CPDB for species, but none are positive;

"unspecified" = NCI/NTP bioassays were the only available experiments and both sexes in the species were evaluated by NCI/NTP as inadequate, corresponds to "NTP bioassay inadequate" entry in TargetSites_species_sex field
Field name and entries modified to be consistent with PUBCHEM_ACTIVITY_OUTCOME field (CPDBAS_v5b); formerly ActivityCategory_SingleCellCall
ActivityOutcome_
DBPCAN
defined text DBPCAN _ active/
inactive/
inconclusive/
Activity Outcome maps ActivityConcernLevel_Carcinogenicity as follows:

"active" = High, High-Moderate, Moderate, or Low-Moderate;

"inactive" = Low;

"inconclusive" = Marginal.

New field consistent with PUBCHEM_ACTIVITY_OUTCOME field (DBPCAN_v4b)
ActivityOutcome_
EPAFHM
defined text EPAFHM _

active/
inactive/
inconclusive/

Categorical activity measure based on reported LC50_mg:

"active" = LC50_mg reported;

"inactive" = no mortality at the highest tested dose;

"inconclusive" = only partial mortality was reached at the highest tested dose.

New field consistent with PUBCHEM_ACTIVITY_OUTCOME field (EPAFHM_v4b)
ActivityOutcome_
KIERBL
defined text KIERBL _ active/
inactive/
inconclusive/

Categorical activity measure based on reported Ki_microM_mean:

"active" = Ki_microM_mean value is reported and true competitive binding and inhibition was confirmed by secondary Ki experiments;

"inactive" = no binding was observed when tested to the concentration limit of 100uM, or some binding was observed in initial screening but secondary analysis confirmed non-binder status;

"inconclusive" = some binding was observed, but Ki could not be determined due to solubility limitations that prevented the secondary Ki experiment.

Summary activity ranking for use in PubChem exit EPA and structure-activity relationship studies.

ActivityOutcome_
NCTRER
defined text NCTRER _ active/
inactive/
inconclusive/
Categorical activity measure based on reported LOG_ER_RBA and ActivityCategory_ER_RBA

"active" = active strong, active medium, or active weak (ER_RBA >1E-5);

"inactive" = inactive (no activity);

"inconclusive" = slight binder (max< 50% inhibition or ER_RBA< 1E-5).

New field consistent with PUBCHEM_ACTIVITY_OUTCOME field (NCTRER_v4b)
ActivityScore_CPDBAS_Hamster integer CPDBAS _ INTEGER [0-100]

blank

If ActivityOutcome_CPDBAS_Hamster is "active":

ActivityScore is mapping of LOG10 (1 / TD50_Hamster_mmol) values spanning range [MIN, MAX] onto Integer 1-100 Activity range, where 100 is highest potency and 1 is lowest:

ActivityScore = INTEGER[100 * ((log10(1/Activity) - MIN)/(MAX – MIN))]

If ActivityOutcome_CPDBAS_Hamster is "inactive":

ActivityScore = 0

For ActivityOutcome "blank" or null, no ActivityScore is reported.

Field added consistent with PUBCHEM_ACTIVITY_SCORE field (CPDBAS_v5b)

ActivityScore_CPDBAS_Mouse


integer

CPDBAS
_
INTEGER [0-100]

blank

If ActivityOutcome_CPDBAS_Mouse is "active":

ActivityScore is mapping of LOG10 (1 / TD50_Mouse_mmol) values spanning range [MIN, MAX] onto Integer 1-100 Activity range, where 100 is highest potency and 1 is lowest:

ActivityScore = INTEGER[100 * ((log10(1/Activity) - MIN)/(MAX – MIN))]

If ActivityOutcome_CPDBAS_Mouse is either "inactive" or "unspecified":

ActivityScore = 0

If activity is reported but no TD50_Mouse_mmol value is computed, such as for a mixture:

ActivityScore = "50".

For ActivityOutcome "blank" or null, no ActivityScore is reported.

Field added consistent with PUBCHEM_ACTIVITY_SCORE field (CPDBAS_v5b)

ActivityScore_CPDBAS_Rat integer CPDBAS _ INTEGER [0-100]

blank

If ActivityOutcome_CPDBAS_Rat is "active":

ActivityScore is mapping of LOG10 (1 / TD50_Rat_mmol) values spanning range [MIN, MAX] onto Integer 1-100 Activity range, where 100 is highest potency and 1 is lowest:

ActivityScore = INTEGER[100 * ((log10(1/Activity) - MIN)/(MAX – MIN))]

If ActivityOutcome_CPDBAS_Rat is either "inactive" or "unspecified":

ActivityScore = 0

If activity is reported but no TD50_Rat_mmol value is computed, such as for a mixture, the ActivityScore is assigned the activity value "50".

For ActivityOutcome "blank" or null, no ActivityScore is reported.

Field added consistent with PUBCHEM_ACTIVITY_SCORE field (CPDBAS_v5b)

ActivityScore_DBPCAN integer DBPCAN _ INTEGER [0-90] Activity Score is assigned based on ActivityConcernLevel _Carcinogenicity as follows (using highest route of exposure estimate):
High=90;
High-Moderate=70;
Moderate=50;
Low-Moderate=30;
Marginal=10;
Low=0.
Field added consistent with PUBCHEM_ACTIVITY_SCORE field (DBPCAN_v4b)
ActivityScore_
EPAFHM
defined text EPAFHM _ INTEGER [0-100] Mapping of LOG10 (1/LC50_mmol) activity values spanning activity range [MIN, MAX] onto Integer 1-100 Activity range, where 100 is highest potency and 1 is lowest:
If ActivityOutcome_EPAFHM is "active:
ActivityScore = INTEGER[100 * ((log10(1/ LC50_mmol) - MIN)/(MAX – MIN))] If ActivityOutcome_EPAFHM is "inactive" or "inconclusive":
ActivityScore = 0.
Field added consistent with PUBCHEM_ACTIVITY_SCORE field (EPAFHM_v4b)
ActivityScore_FDAMDD integer FDAMDD   INTEGER [1-100] Mapping of LOGINV_MRDD_mmol spanning activity range [MIN, MAX] onto Integer 1-100 Activity range, where 100 is highest potency and 1 is lowest potency:
ActivityScore = INTEGER[100 * ((LOGINV_MRDD_mmol - MIN)/(MAX – MIN))]
Field modified to be consistent with PUBCHEM_ACTIVITY_SCORE field (FDAMDD_v3b), formerly N100_MRDD_mmol
ActivityScore_KIERBL integer KIERBL   INTEGER [0-100]

Mapping of LOG10 (Ki_microM_mean) activity values spanning activity range [MAX, MIN] onto Integer 10-100 Activity range. ActivityScore 100 corresponds to the natural ligand for ER (17-β-estradiol), which has the lowest Ki value indicative of the strongest binder. ActivityScore 10 corresponds to largest Ki value indicative of the weakest binder.

If ActivityOutcome_KIERBL is "active:
ActivityScore = INTEGER(100*((-LOG10(Ki) + MAX)/ (MAX - MIN))*(0.9) +10)

If ActivityOutcome_KIERBL is "inconclusive":
ActivityScore = 5

If ActivityOutcome_KIERBL is "inactive":
ActivityScore = 0

Summary activity ranking for use in PubChem exit EPA and structure-activity relationship studies.

ActivityScore_
NCTRER
defined text NCTRER _ INTEGER [0-100] Mapping of LOG_ER_RBA values >1E-5, spanning activity range [MIN, MAX] onto Integer 20-100 Activity range, where 100 is highest potency and 20 is lowest active potency.
If ActivityOutcome_NCTRER is "active:
ActivityScore = INTEGER[80 * ((LOG_ER_RBA - MIN)/(MAX – MIN))].

If ActivityOutcome_NCTRER is "inconclusive" (i.e., slight binder):
ActivityScore = 5.

If ActivityOutcome_NCTRER is "inactive" (i.e., no activity):
ActivityScore = 0.
Field added consistent with PUBCHEM_ACTIVITY_SCORE field (NCTRER_v4b)
Analog_CASRN text DBPCAN _ ######-##-# CASRN of primary structural analog cited in SAR rationale for carcinogenic potential prediction, corresponding to Analog_ChemicalName.
Analog_
ChemicalName
memo   DBPCAN _ Text Chemical name of primary structural analog cited in ActivityConcernLevel_Rationale for SAR carcinogenic potential prediction listed in Table 1 of Main Citation.
AnalyticalQC_Problems memo TOXCST _ Text Indication of problems from analytical QC of PhI_v1 chemicals (s.a. evidence of decomposition in DMSO, low purity) or observations (volatility) sufficient to lead to discontinuation of a chemical in testing, provided to inform future interpretation or use of test data in modeling.
Analog_SMILES memo DBPCAN _ Text SMILES code of primary structural analog cited in SAR rationale for carcinogenic potential prediction, corresponding to Analog_ChemicalName. See also More on SMILES.
Assay_Target defined text DSSTox Standard Toxicity Field _ KIERBL: Rat uterine cytosol (RUC) estrogen receptor (ER)

Field is used to label all records in the database, generally with the same entry, and is designed to facilitate record identification for cross-database structure searching.

Field entry refers to the assay target (tissue and receptor) in the case of receptor-based assays and is intended provide assay-specific annotation for resources such as EPA ACToR and PubChem exit EPA. Field is not included in database if the study did not involve a target receptor-based assay.

BindingCurve_Details defined text   KIERBL _ text

Additional details pertaining to BindingCurve_Group classification of competitive binding curves based on secondary Ki analysis.

Note that binding curve classification factors into final determination of Ki_microM_mean (i.e., true competitive binding determination required complete or partial binding curves), but even a complete binding curve did not necessarily correspond to true competitive binding as determined by secondary analysis.  Confounding results may be due to chemicals that: alter the stability of the assay by changing the buffer pH, denature the estrogen receptor (ER), or disrupt ER-binding kinetics.
BindingCurve_Group defined text   KIERBL _

Complete/
Partial/
Limited/
Incomplete/
Irregular/

None/

General classification of competitive binding curves based on secondary Ki analysis (see Ki_microM_mean).

See BindingCurve_Details for further details pertaining to this classification.

Abbreviated text entries corresponding to Groups A-E in Table 1 of Main Citation, Laws et al. (2006).


ChemClass_DBP

 

defined text   DBPCAN _ Acetate of haloalcohols/
Haloacids/
Haloaldehydes/
Haloamines and haloamides/
Haloethers/
Halofuranones and related compounds/
Halogenated aromatics/
Haloalkanes and haloalkenes/
Haloketones/
Halonitriles/
Halonitroalkanes/
Inorganics/
Nonhalogenated ketones/
Nonhalogenated aldehydes/
Nonhalogenated acids/
Nonhalogenated aromatics/
Other halogenated organics/
Other nonhalogenated organics/
Chemical classification categories considered in analog searches and in developing structure-activity relationship (SAR) rationales for predicting carcinogenic potential rankings.
ChemClass_ERB

 

defined text     NCTRER _ Steroids
With aromatic A ring/
Without aromatic A ring/ DES
DES derivatives/
Hexestrol derivatives/
Triphenylethylenes/Phytoestrogens
Flavones/
Flavas/
Isoflavones/
Coumestans/
Chalconoids/
Mycoestrogens/ Diphenylmethanes
Diphenolalkanes/
Benzophes/
DDTs/

Biphenyls
PCBs/
Nonchlorinated/

Phenols
Alkyl/
Parabens/
Alkyloxy/

Misc/
Six main estrogenic receptor binding (ERB) structural classes with subclass designations utilized in the study of Fang et al. (2001).

"Misc" (Miscellaneous) category contains structurally diverse compounds that do not fit into one of the six main structural classes.

Main structural class (e.g., Phytoestrogens) is listed before subclass, as in, e.g.,
Phytoestrogens Flavones
or Biphenyls PCBs
ChemClass_FHM

 

defined text    EPAFHM _ Alkanes/
Alkenes/
Saturated Hydrocarbons/
Unsaturated Hydrocarbons/
Basic Ethers/
Diphenyl Ethers/
Cyclic Ethers/
Basic Alcohols/
Alkene Alcohols/
Alkyne Alcohols/
Diols/
Aldehydes/
Basic Ketones/
beta Diketones/
Cyclic Ketones/
Carboxylic Acids/
Basic esters/
Phthalates/
Amides/
Acrylates/
Nitriles/
Primary aliphatic amines/
Secondary aliphatic amines/
Tertiary aliphatic amines/
Primary aromatic amines/
Secondary aromatic amines/
Tertiary aromatic amines/
Azine compounds/
Sulfides/
Disulfides/
Sulfo compounds/
Benzenes/
Chlorinated Benzenes/
Phenols/
Chlorinated Phenols/
Piperazines/
Pyrimidines/
Pyridines/
Triazines/
5 Membered ring aliphatics/
5 Membered ring aromatics/
Multiple heteroatom compounds/
Heterocyclic sulfur compounds/
Anilides and Ureas/
Phosphorous compounds/
Quaternary ammonium compounds/
Carbamates/
Other pesticides/
Barbitals/
DEAS complex structures/
Standard organic chemical class designations of the sort used in traditional QSAR studies. These class designations are only provided for information purposes in EPAFHM and were not used in the construction of MOA classes or derivation of QSARs for this study.
ChemClass_MRDD_
grouping
text  FDAMDD _ Astromicin
Bephenium
Betamethasone
Cefamandole
...
non- blank entry only when closely related chemical derivatives are a member of a group assigned the same MRDD activity, Dose_MRDD_mg, within the data file. All members of the group are assigned a common ChemClass_MRDD_grouping name and ChemicalReplicateCount values ranging from "1 of n" to "n of n", where n is the number of derivatives included in the ChemClass MRDD_grouping.
ChemicalNote memo DSSTox Standard Chemical Field _ Text,
ammonium,
stereochem,
tautomeric form,
zwitterion,
etc.
Note provides additional information related to tested substance, e.g., when uncertainty exists in chemical name or CAS number, parent structure is "ammonium" ion, tautomeric forms are known to exist, mixture characteristics are known, "stereochem" information is known (e.g., cis, trans, Z, E, R, S), CAS of parent salt or complex is known, common chemical name synonym, etc.

Field has been purged of any Source-specific information, to be applicable to Test Substance in all DSSTox data files (June 2007).
ChemicalPage_URL URL CPDBAS
HPVISD
NTPBSI
_ URL Internet URL website address for chemical-specific data or content. URL was checked at time of DSSTox data file publication. Please send DSSTox Error Report if website URL address no longer works or is changed.

URLs were previously included in general field
Website_URL; new field added (October 2007).
ChemicalReplicate
Count
defined text FDAMDD
TOXCST

_ 1/
# of #total

Counter field specifying instances of replicates or related forms in the data file (i.e. structurally related chemicals assigned the same activity in FDAMDD or duplicate/triplicate sets in TOXCST). Entry is "1" in first case of unique substance, parent structure, or 2D structure. If replicates or related forms exist, entry is a counter number (1,2,3, etc) followed by "of" and the total number of replicates or related forms for that case., e.g.,
1 of 3
2 of 3
3 of 3
are 3 record entries in a case of a set of triplicate records.

No longer listed as a DSSTox Standard Chemical Field (June 2007).

Chemical_StudyType defined text ARYEXP
GEOGSE
_

Treatment;
Combination_Treatment;
Combination_TreatmentAND Reference; Combination_TreatmentAND Treatment

A DSSTox designation assigned to the role of the chemical substance associated with a gene expression experiment contained within the ArrayExpress (ARYEXP) and GEO (GEOGSE) public resources. Only those experiments for which designations include "Treatment" are included in the published DSSTox data files for ArrayExpress and GEO.

Treatment = a chemical exposure-related experiment in which obtaining gene expression results of chemical treatment is the main focus of the experiment;

Reference= the chemical is used as a reference for the study and is not the main focus of the experiment;

Combination_Treatment= the study involves more than a single chemical exposure in which gene expression results from multiple chemical treatments are the main focus of the experiment.

Combination_TreatmentANDTreatment (or Reference)= the study involves both conditions stated above.

Note that all chemical-associated experiments (i.e., with Chemical_StudyType entries that include Reference, Vehicle, Media, Not_Enough_Information) are included in the DSSTox Auxiliary data files, ARYEXP_Aux and GEOGSE_Aux.

CLOGP numeric EPAFHM _ # Logarithm of the octanol:water partition coefficient (LogP) computed using the semiempirical fragment-based method applied in the CLOGP software [2], unless "measured logP" appears in MLOGP field in which case the measured LogP value is provided in the CLOGP field from the STARLIST database of CLOGP.
Dose_MRDD_mg

 

numeric FDAMDD mg/kg-bw/day # Maximum recommended daily dose (or maximum recommended therapeutic dose) values were determined from pharmaceutical clinical trials that employed an oral route of exposure and daily treatments, usually for 3-12 months. Drugs were given as single or divided dose treatment regimens to achieve desired pharmacological effects. Roughly 5% of the pharmaceuticals in the FDAMDD data filewere antineoplastics and anesthetics and were administered intravenously and/or intramuscularly. When separate MRDDs were reported for different routes of exposure, only the oral MRDD was included in the data file and only MRDD values reported for the average adult patient were used. Pharmaceuticals that are administered orally are usually tested over a limited range of doses and have MRDDs reported as mg/day. The mg/day unit was converted to mg/kg-body weight (bw)/day based upon an average adult weighing 60 kg. In contrast, the dose unit for most antineoplastic drug MRDDs is reported as mg/m 2 which was converted to mg/kg-bw/day using the formula mg/kg-bw/day = mg/m 2/37 for an average adult. Additionally, a few drugs had MRDDs reported in parts per million (ppm) which were converted to mg/kg-bw/day on the basis that 1000 ppm equals 25 mg/kg-bw/day for an average 60 kg adult. These MRDD values were the basis of the QSAR analysis in (Matthews et al, 2004).

MRDD values were extracted from Martindale: The Extra Pharmacopoeia (1973, 1983, and 1993) and The Physicians' Desk Reference (1995 and 1999).
Dose_MRDD_mmol numeric FDAMDD mmol/kg-bw/day # Maximum recommended daily dose measure, Dose_MRDD_mg, converted to millimoles: Dose_MRDD_mmol = Dose_MRDD_mg / STRUCTURE_MolecularWeight

Note that this mg to mmol conversion in FDAMDD assumes that the compound dose in mg corresponds to the dose of the active ingredient in a formulation.
DrinkingWater_
ExtrapolationMethod
_Notes
memo IRISTR _ Text Lists extrapolation method used to compute Oral Slope Factor and additional details of this calculation. May also list any additional Oral Slope Factors and Unit Risks for this substance, indication of extra risk, and units. Extrapolation methods include, e.g., linearized multi-stage procedure, one-hit with time factor, multistage model with Benchmark Dose modeling, etc. For more information, see: http://www.epa.gov/iris/carcino.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL).

"blank" or null entry indicates no oral slope factor determined.
DrinkingWater
_OralSlope_Assessed
integer IRISTR _ 1/
0/
Value indicates whether drinking water oral exposure Slope Factor was assessed (1) or not (0) for this substance. See DrinkingWater_OralSlopeFactor_mg_per_kg_day for definition of drinking water Oral Slope Factor.
DrinkingWater_
OralSlopeFactor_
mg_per_kg_day
numeric IRISTR mg/kg-
bw/day
# Slope Factor refers to an upper bound, approximating a 95% confidence limit, on the increased cancer risk from a lifetime exposure to an agent. This estimate, usually expressed in units of proportion (of a population) affected per mg/kg-day, is generally reserved for use in the low-dose region of the dose-response relationship, that is, for exposures corresponding to risks less than 1 in 100. Values reported here are computed from oral drinking water exposure data and expressed in units of mg/kg-(body weight) per day. For more information, see: http://www.epa.gov/iris/carcino.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL).

"blank" or null entry indicates no oral slope factor determined.
DrinkingWater_
OralSlopeFactor_
mmol_per_kg_day
numeric IRISTR mmol/kg-bw/day # DrinkingWater_OralSlopeFactor_mg_per_kg_day value converted to molar units in cases where test substance is not a mixture of different molecular weight substances, based on formula:
DrinkingWater_OralSlopeFactor_mg_per_kg_day
/ STRUCTURE_MolecularWeight
molar units should be used for any structure-activity relationship comparisons.

"blank" or null entry indicates no oral slope factor determined or substance is a mixture not suitable for molar unit conversion.
DrinkingWater
_PrecursorEffect
_TumorType
text IRISTR _ Text, e.g.:
abdominal cavity sarcomas;
brain and spinal cord astrocytomas;
Zymbal gland carcinomas;
stomach papillomas;
stomach carcinomas;
CNS;
mammary gland;
thyroid gland;
uterus;
pelvis carcinomas;
urinary bladder papillomas;
thyroid adenomas;
thyroid carcinomas;
forestomach papillomas;
forestomach carcinomas
forestomach;
leukemia;
hemangiosarcomas;
… Information reviewed but value not estimated; refer to IRIS Summary./ Not assessed under the IRIS program./
Listing of the pre-carcinogenic cellular abnormality and/or tumor type that factor into the determination of the Oral Slope Factor and Unit Risk. Precursor effects in specified organ/tissues include, e.g., adenomas, neoplastic nodules, carcinomas, astrocytomas, papillomas. Tumors are indicated by listing of organ or tissue without additional qualifiers, e.g., bladder, liver, kidney, etc. For more information, see: http://www.epa.gov/iris/carcino.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL). If no precursor effects are reported, entry is either: "Information reviewed but value not estimated; refer to IRIS Summary." or "Not assessed under the IRIS program."
DrinkingWater
_StudyRoute
defined text IRISTR _ diet;
drinking water;
gavage;
inhalation; occupational exposure;
oral;
corn oil;
sesame oil;
salad oil/
(NTP, NCA)
blank
Route of administration of study used to estimate Drinking Water exposure route Oral Slope Factor and Unit Risk. Possibilities include: diet, drinking water, gavage, inhalation, occupational exposure, oral.
For more information, see: http://www.epa.gov/iris/carcino.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL).

"blank" or null entry indicates no study results reported.
NTP = NIH National Toxicology Program;
NCA = National Cancer Association.
DrinkingWater_
UnitRisk
_microg_per_L
numeric IRISTR microg/L # Unit Risk is defined as the upper-bound excess lifetime cancer risk estimated to result from continuous exposure to an agent at a concentration of 1 µg/L in water, or 1 µg/m3 in air. The interpretation of unit risk would be as follows: if unit risk = 2 x 10-6 per microg/L, 2 excess cancer cases (upper bound estimate) are expected to develop per 1,000,000 people if exposed daily for a lifetime to 1 microg of the chemical in 1 liter of drinking water. Units are microgram/L. For more information, see: http://www.epa.gov/iris/carcino.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL).

"blank" or null entry indicates no unit risk determined.
DrinkingWater_
UnitRisk
_micromol_per_L
numeric IRISTR micromol/L # DrinkingWater_UnitRisk_microg_per_L value converted to molar units in cases where test substance is not a mixture of different molecular weight substances, based on formula: DrinkingWater_UnitRisk_microg_per_L / STRUCTURE_MolecularWeight; molar units should be used for any structure-activity relationship comparisons. "blank" or null entry indicates no unit risk determined or substance is a mixture not suitable for molar unit conversion.
DSSTox_CID integer DSSTox Standard Chemical Field _ # DSSTox Chemical ID number uniquely assigned to a particular STRUCTURE and "STRUCTURE-content" fields across all DSSTox data files(see More on DSSTox Standard Chemical Fields). Different CID numbers will be assigned if two STRUCTURE records are substantively different, e.g., different chemical, salt or complex form, or stereochemical isomer.

This field was added to aid in the central management of DSSTox Standard Chemical Fields. It is used to ensure consistency of chemical and structural information across DSSTox data files and for the population of new DSSTox data files.

In almost all cases, there is a 1:1 correspondence to the PubChem Chemical ID (CID) based on the ChemID Plus identifiers. See PubChem Website exit EPA and Searching DSSTox Files in PubChem. [Note: in rare cases, a stereochemical distinction is made in the DSSTox_CID but not in the ChemID Plus ID.]

For more information on DSSTox IDs, see DSSTox Master File Information page.

DSSTox Standard Chemical Field added - June 2007.

DSSTox_FileID defined text DSSTox Standard Chemical Field _ #_Text Sequential ID number is assigned to each record in data file, with values ranging from 1 to n, where n=total # of records in the data file. ID number is followed by an underscore and then the abbreviated DSSTox SDF standard file name with version, e.g., 1_CPDBAS_v4a.

Field entry provides a unique record identifier for every DSSTox data record and is updated whenever a new version or revision of DSSTox SDF data file is generated.

For more information on DSSTox IDs, see DSSTox Master File Information page.

Modified from DSSTox_FileName_ID (June 2007).

DSSTox_Generic
_SID
integer DSSTox Standard Chemical Field _ # Records with the same DSSTox_Generic_SID (Generic Substance ID) will share all DSSTox Standard Chemical Fields, including STRUCTURE. Field distinguishes at the level of "Test Substance" across all DSSTox datafiles, most often corresponding to the level of CASRN distinction, but not always. Different DSSTox_Generic_SID numbers will be assigned to the same STRUCTURE record if, e.g., the TestSubstance_Description differs in the data record, i.e. one is "single chemical compound", the other is "mixture or formulation", or in cases where explicit information on Test Substance grade or purity is available (e.g., technical grade, etc). DSSTox_Generic_SID does not, however, distinguish DSSTox test substance records that differ in experimental settings only by lot/batch/plate location, etc.

This field was added to aid in the central management of DSSTox structures and Standard Chemical Fields, and to provide look-across capability for common Test Substances across DSSTox files. It is used to ensure consistency of chemical information across DSSTox data files and for the population of new DSSTox data files. Given it's non-unique nature, is no longer being used as the SID for PubChem submissions (DSSTox_RID is used for this purpose).

For more information on DSSTox IDs, see DSSTox Master File Information page

Reformulated DSSTox Standard Chemical Field (June 2007).

DSSTox_RID integer DSSTox Standard Chemical Field _ # DSSTox Record ID is number uniquely assigned to each DSSTox record across all DSSTox files, regardless of Test Substance characteristics or STRUCTURE field content, i.e. no two DSSTox records share a DSSTox_RID. It is used to centrally manage DSSTox data file information and to register DSSTox data file records in PubChem.

In all cases, there will be a 1:1 correspondence between the DSSTox_RID and the PubChem Substance ID (SID) assigned to all DSSTox substances. See http://pubchem.ncbi.nlm.nih.gov/ exit EPA and Searching DSSTox Files in PubChem.

For more information on DSSTox IDs, see DSSTox Master File Information page

New DSSTox Standard Chemical Field (June 2007).
Endpoint defined text DSSTox Standard Toxicity Field _ CPDBAS: TD50, Tumor Target Sites
DBPCAN: Carcinogenicity
EPAFHM: LC50
FDAMDD: Maximum Recommended Daily Dose
NCTRER: Estrogen Receptor Relative Binding Affinity
IRISTR: cancer; acute; short-term; sub-chronic; chronic; developmental
Field entry refers to the type of toxicity measure represented within the data file. Abbreviations are defined on the main information page for the respective data files and in the corresponding Field Definition File.

Abbreviations in field entries eliminated (June 2007).

EPA_PC_Code
numeric   TOXCST _ # Pesticide Chemical Code (PC Code) is a 6 digit number assigned by the US EPA Office of Pesticide Programs (OPP) for internal tracking purposes and in published documents; it most often refers to pesticidal active ingredients, but tracks other substances as well.
ER_RBA

 

numeric   NCTRER _ # Estrogen receptor relative binding affinity is determined using a competitive receptor binding assay as described in Blair et al. (2000). Briefly, a chemical competes with radiolabeled E2 (i.e., estradiol) for binding to the ER in rat uterine cytosol and the concentration of chemical that causes 50% inhibition of E2 binding (i.e., IC50) is measured. The ER_RBA is calculated by dividing the IC50 of E2 (9X10-10M) by the IC50 of the competitor and multiplying by 100 (E2 RBA = 100). The validated assay tested 1nM E2 with concentrations of competitor ranging from 1nM to 1mM.

The larger the ER_RBA values, the greater the binding affinity; ER_RBA > 100 means compound has greater binding affinity than natural ER ligand, E2.

ER_RBA = 0 when no activity or 50% inhibition was not reached (designated either inactive or slight binder)
ExcessToxicity
Index
numeric   EPAFHM _ # Ratio of the predicted toxicity of the compound using Narcosis I QSAR equation of Veith et al. [5],
Log molar LC50 = -0.94 logP + log(0.000068*P +1) – 1.25
(P=octanol/water partition coeff), divided by the actual LC50, used as a measure of excess toxicity.
ExcessToxicityIndex values greater than 10 are considered indicative of compounds not acting by Narcosis I mode of action. Contributes to determination of level of confidence of MOA assignment.
Experiment_Accession
numeric   ARYEXP
GEOGSE
_ # Experiment Accession numbers are used to index experiments within the two largest public gene expression databases, ArrayExpress (ARYEXP) and GEO (GEOGSE). These are also associated with a corresponding Experiment_URL, which links to the URL website associated with the particular ArrayExpress or GEO experiment for the same chemical record.
Experiment_URL URL   ARYEXP
GEOGSE
_ URL

Internet URL website address(s) for chemical-associated experiment data page(s) within the Source website, used for the public gene expression data resources, ArrayExpress (ARYEXP) and GEO (GEOGSE). URLs in this case correspond to the list of Experiment_Accession numbers provided in the same chemical record.

URL was checked at time of DSSTox data file publication. Please send DSSTox Error Report if URL no longer works or is changed.

F1_Ring
integer  NCTRER _ 1/
0/
First decision point in Flowchart (see NCTRER_FieldDefFile), and in Fig. 14 of Fang et al. (2001). Value indicates the presence or absence of a ring in the chemical structure, either aromatic or not:
1 = yes
0=no
If a chemical contains no ring structure (F1=0), it is unlikely to be an ER ligand.
F2_AromaticRing integer   NCTRER _ 1/
0/
Second decision point in Flowchart (see NCTRER_FieldDefFile), and in Fig. 14 of Fang et al. (2001. Value indicates the presence or absence of an aromatic ring in the chemical structure:
1 = yes (only if F1=1)
0 = no
F3_PhenolicRing integer NCTRER _ 1/
0/
Third decision point in Flowchart (see NCTRER_FieldDefFile), and in Fig. 14 of Fang et al. (2001). Value indicates the presence or absence of a phenolic ring in the chemical structure:
1 = yes (only if F1=F2=1)
0 = no
F4_Heteroatom integer NCTRER _ 1/
0/
Fourth decision point in Flowchart (see NCTRER_FieldDefFile), and in Fig. 14 of Fang et al. (2001), only reached if F1=1 and F2=0. Value indicates the presence or absence of a H-bond capable heteroatom (O,S,N) attached to a non-aromatic ring structure:
1 = yes (only if F1=1, F2=0)
0 = no
F5_Phenol
3nPhenyl
integer   NCTRER _ 1/
0/
Fifth decision point in Flowchart (see NCTRER_FieldDefFile), and in Fig. 14 of Fang et al. (2001), only reached if F1=F2=F3=1. Value indicates the presence or absence of a phenolic ring linked by 1-3 bridging atoms (C or O) to another aromatic ring system:
1 = yes
0 = no
If F5=1, compound is likely an ER ligand.
F6_Other
KeyFeatures
integer   NCTRER _ 1/
0/
Indicator value of sixth decision point in Flowchart (see NCTRER_FieldDefFile), and in Fig. 14 of Fang et al. (2001), indicating the presence or absence of a key structural feature conferring activity:
1 = yes
0 = no
Decision point reached if F1=1 and F4=1, F3=0, or F5=0.
Definitive rules for determining presence of key structural features are not provided here but usually are implied by ERB activity.
FishAcuteTox
Syndrome
defined text    EPAFHM _ Baseline narcosis/

Polar narcosis/

Uncoupler of oxidative phosphorylation/

Respiratory blocker or inhibitor/

Electrophile or proelectrophile reactivity/

Acetylcholinesterase inhibition/

blank
If a fish acute toxicity syndrome (FATS) test was conducted using rainbow trout as described by McKim et al. [6,7], the MOA that was determined from that test is listed.

FATS MOA assignments consistent with MOA assignment of chemical from other indicators for fathead minnow provide the highest level of confidence (A) to the chemical MOA assignment (see MOA field definitions);

"blank" or null entry indicates no FATS test was performed.

FishBehaviorTest defined text    EPAFHM _ TYPE I Depressed motor activity/

TYPE II Hyperactive/

TYPE III Spontaneous motor activity/

Conflicting information;

Tested in electronic diluter system;

Insufficient data;

pH problem/  
Behavior signs of stress were identified for fathead minnows exposed to toxicants and were used to classify chemicals into three behavioral syndromes as described by Drummond and Russom [8]. These were used to determine level of confidence of MOA assignment.

TYPE I = depressed locomotor activity with little or no response to outside stimuli, darkened body color, most fish dead by 24 h

TYPE II = hyperactive, usually overreactive to outside stimuli, death typically within several days of exposure

TYPE III = spontaneous locomotor activity, high incidence of convulsion, spasms, tetany, scoliosis, lordosis, and/or hemorrhaging in vertebral column

Additional notes provided to indicate problems in determining behavioral syndrome.

"blank" or null entry indicates no checklist completed for bioassay

HPV_Chemical
_Sponsorship_Status
defined text    HPVCSI _ Fully sponsored;

ICCA confirmed commitment;

Test Rule Chemical;

Not sponsored;

Provisionally Viable-Sponsored Chemical;

Viable-Sponsored Chemical/
Entry signifies whether or not a chemical has been sponsored in the HPV Challenge Program, whether it is listed in the proposed "Testing of Certain High Production Volume Chemicals; Data Collection and Development on High Production Volume (HPV) Chemicals" rule (65 FR 81658), or whether it is listed in the Voluntary Children's Chemical Evaluation Program notice (64 FR 81699).

New field (HPVCSI_v2a).

HPV_Indicator
defined text    HPVCSI _ 0 (Within scope of HPV Challenge Program - may be sponsored);

1 (Not considered a candidate for testing);

2 (OECD HPV Information Screening Data Set - SIDS);

3 (Polymer or Inorganic);

4 (International Council of Chemical Associations - ICCA);

5 (No longer HPV)/
Entry signifies whether the chemical falls within or outside the scope of the HPV Challenge Program.

New field (HPVCSI_v2a).

HPV_TestPlan
_Chemical
defined text    HPVCSI _ Yes/
No/

blank
Test plan for chemical is available (Yes), will not be available (No), or status is indeterminant (blank or null entry).

New field (HPVCSI_v2a).

HPV_TestPlan _ChemicalCategory
defined text    HPVCSI _ Acetic Acid & Salts/
Aliphatic Esters Category/
Alkaryl Sulfonate/
Alkenyl Succinic Anhydride/
...

blank
A chemical category, for the purposes of the Challenge Program, is a group of chemicals whose physicochemical and toxicological properties are likely to be similar or follow a regular pattern as a result of structural similarity. The large number of chemicals to be tested makes it important to reduce the number of tests to be conducted, where this is scientifically justifiable. One approach is to consider closely related chemicals as a group, or category, rather than test them as individual chemicals. In the category approach, not every chemical needs to be tested for every SIDS endpoint. However, the test data finally compiled for the category must prove adequate to support a screening-level hazard assessment of the category and its members. That is, the final data set must allow one to assess the untested endpoints, ideally by interpolation between and among the category members. In certain cases, such as where toxicity does not change among tested category members, extrapolation to the higher category members may be acceptable. See http://www.epa.gov/HPV/pubs/general/categuid.htm for more information.

New field (HPVCSI_v2a).

HPVProgram
_ChemicalList_URL
URL  HPVCSI _ URL URL links to the EPA webpage providing description of the 3 main lists from which the current HPVCSI file was compiled: http://www.epa.gov/chemrtk/pubs/update/hpv_1990.htm; http://www.epa.gov/chemrtk/pubs/update/hpv_1994.htm; http://www.epa.gov/chemrtk/pubs/update/hpvadds.htm

Field was previously named Website_URLin HPVCSI_v1a.

IC50_microM numeric  KIERBL microM

#

blank

The concentration of a test chemical that inhibits the maximal specific binding of 0.33 nM radiolabeled (3H) 17-beta-estradiol (E2) to rat uterine cytosolic (RUC) estrogen receptor (ER) by 50%.

IC50 is determined from analysis of the competitive binding curves (for more information see BindingCurve_Group and BindingCurve_Details)

"blank" or null entry indicates less than 20% binding occurred at maximum tested concentration of 100 microM, or value could not be determined from binding curve.

For further experimental details, see Main Citation, Laws et al. (2006).

Inhalation_
ExtrapolationMethod
_Notes
memo  IRISTR _ Text/
blank
Lists extrapolation method used to compute Air (Inhalation) Unit Risk and additional details of this calculation. May also list any additional Unit Risks for a substance, indication of extra risk, and units. Extrapolation methods include, e.g., linearized multi-stage procedure, one-hit with time factor, multistage model with Benchmark Dose modeling, etc. For more information, see: http://www.epa.gov/iris/carcino.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL).
"blank" or null entry indicates no unit risk determined.
Inhalation_
PrecursorEffect _TumorType
text  IRISTR _ abdominal cavity sarcomas;
bladder;
esophagus;
bronchioalveolar adenoma;
CNS;
mammary and thyroid glands;
uterus;
oral cavity (combined);
hemangiosarcomas;

Information reviewed but value not estimated; refer to IRIS Summary./
Not assessed under the IRIS program./

blank
Listing of the pre-carcinogenic cellular abnormality and/or tumor type that factor into the determination of the Air Unit Risk. Precursor effects in specified organ/tissues include, e.g., adenomas, neoplastic nodules, carcinomas, astrocytomas, papillomas. Tumors are indicated by listing of organ or tissue without additional qualifiers, e.g., bladder, liver, kidney, etc. For more information, see: http://www.epa.gov/iris/carcino.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL). If no precursor effects are reported, entry is either: "Information reviewed but value not estimated; refer to IRIS Summary." or "Not assessed under the IRIS program."
Inhalation_RfC
_Assessed
integer  IRISTR

_

1/
0/
Value indicates whether inhalation exposure Reference Dose was assessed (1) or not (0) for this substance. See Inhalation_RfC_mg_per_m3 for definition of inhalation reference dose.
Inhalation_RfC
_Confidence
defined text   IRISTR _ High/
Medium-High
Medium/
Low-Medium/
Low/

blank
Confidence in Inhalation RfC is based on several factors, including availability of epidemiology and other supporting data, quality of studies, magnitude of effect, etc. For more information, see http://www.epa.gov/iris/rfd.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL).
"blank" or null entry indicates no inhalation RfC value computed.
Inhalation_RfC
_CriticalEffects
defined text   IRISTR _ altered nasal turbinates;
altered red blood cell (RBC) count;
beryllium sensitization;
bronchiolar fibrosis;
cerebellar lesions;
cholinesterase (ChE) inhibition brain;
chronic lung function decline; CNS effects;


Information reviewed but value not estimated; refer to IRIS Summary./
Not assessed under the IRIS program./
Critical Effects are defined as the first adverse effect, or its known precursor, that occurs to the most sensitive species as the dose rate of an agent increases. Listed here are critical effects pertaining to inhalation exposures that are used to compute inhalation reference concentrations (RfC) for the substance. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL).
If no critical effects are reported, entry is either: "Information reviewed but value not estimated; refer to IRIS Summary." or "Not assessed under the IRIS program."

Note: Minor edits were made to the critical effects field values from the IRIS database search results during construction of the DSSTox IRISTR data file to improve consistency and searchability. See IRISTR_FieldDefFile for more details. Users should consult the original IRIS Summary document for full details pertaining to reported effects.

Inhalation_RfC
_mg_per_m3

 

numeric  IRISTR mg/m3 #/
blank
Inhalation Reference Concentration (RfC) is based on the assumption that thresholds exist for certain toxic effects such as cellular necrosis. It is based on inhalation exposure and expressed in units of mg/m3 air volume. It is an estimate (with uncertainty spanning perhaps an order of magnitude) of a continuous inhalation exposure to the human population (including sensitive subgroups) that is likely to be without an appreciable risk of deleterious effects during a lifetime. It can be derived from a NOAEL (no observed adverse effect level), LOAEL (lowest observed adverse effect level), or benchmark concentration (BMC), with uncertainty factors generally applied to reflect limitations of the data used. Generally used in EPA's noncancer health assessments. [Durations include acute, short-term, subchronic, and chronic and are defined individually in the IRIS glossary. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL).

"blank" or null entry indicates no inhalation RfC value computed.

Inhalation_RfC
_mmol_per_m3
numeric  IRISTR mmol/m3 #/
blank
Inhalation_RfC_mg_per_m3 value converted to molar units in cases where test substance is not a mixture of different molecular weight substances, based on formula: Inhalation_RfC_mg_per_m3 / STRUCTURE_MolecularWeight; molar units should be used for any structure-activity relationship comparisons.

"blank" or null entry indicates no inhalation RfC value computed or substance is a mixture not suitable for molar unit conversion.

Inhalation_RfC
_Notes
memo  IRISTR _ Text/
blank
Point of Departure is the dose-response point that marks the beginning of a low-dose extrapolation. This point can be the lower bound on dose for an estimated incidence or a change in response level from a dose-response model (BMD - Benchmark dose), or a NOAEL (no observed adverse effect level) or LOAEL (lowest observed adverse effect level) for an observed incidence, or change in level of response. Field also includes details in cases where multiple Oral RfDs are reported. For more information, see http://www.epa.gov/iris/rfd.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL).

"blank" or null entry indicates no oral RfD value computed.

Inhalation_
StudyRoute
defined text   IRISTR _ diet;
drinking water;
gavage;
inhalation; occupational exposure;
oral;
gavage followed by diet;
gavage in corn oil/

blank
Route of administration of study used to estimate Inhalation exposure route Oral Slope Factor and Unit Risk. Possibilities include: diet, drinking water, gavage, inhalation, occupational exposure, oral. For more information, see: http://www.epa.gov/iris/carcino.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL).

"blank" or null entry indicates no study results reported.

Inhalation_UnitRisk
_Assessed
integer IRISTR _ 1/
0/
Value indicates whether inhalation exposure Unit Risk was assessed (1) or not (0) for this substance. See Inhalation_UnitRisk_microg_per_m3 for description of inhalation exposure Unit Risk values.
Inhalation_UnitRisk _microg_per_m3 numeric IRISTR microg/m3 #/
blank
Unit Risk is defined as the upper-bound excess lifetime cancer risk estimated to result from continuous exposure to an agent at a concentration of 1 µg/L in water, or 1 µg/m3 in air. The interpretation of unit risk would be as follows: if unit risk = 2 x 10-6 per microg/L, 2 excess cancer cases (upper bound estimate) are expected to develop per 1,000,000 people if exposed daily for a lifetime to 1 microg of the chemical in 1 liter of drinking water. Units are microgram/cubicmeter volume of air. For more information, see: http://www.epa.gov/iris/carcino.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL).

"blank" or null entry indicates no unit risk determined.

Inhalation_UnitRisk
_micromol_per_m3
numeric  IRISTR micromol/
m3
#/
blank
Inhalation_UnitRisk_microg_per_m3 value converted to molar units in cases where test substance is not a mixture of different molecular weight substances, based on formula: Inhalation_UnitRisk_microg_per_m3 / STRUCTURE_MolecularWeight; molar units should be used for any structure-activity relationship comparisons.

"blank" or null entry indicates no unit risk determined or substance is a mixture not suitable for molar unit conversion.

Ki_microM_mean
numeric  KIERBL microM #/
blank

Ki is the inhibition constant for the test chemical, i.e., the concentration of the test chemical that will bind to half the binding sites at equilibrium (displacing half of the probe-bound receptors), in the absence of radioligand or other competitors. 

Ki reported as Mean ± Standard Error from n=2 experiments, see StandardError_Ki_n2

Ki determined from Lineweaver-Burk plots over the tested dose range (TestedRange_microM)

For more information see BindingCurve_Group and BindingCurve_Details.

If Ki is reported, ActivityOutcome_KIERBL value is "active" and ActivityScore_KIERBL ranges from 10-100.

"blank" or null entry indicates either non-binder status (when no IC50_microM was reported or when confirmed by secondary analysis) or that Ki could not be determined due to solubility limitations that prevented secondary analysis. For further experimental details, see Main Citation, Laws et al. (2006).

LC50_mg
numeric  EPAFHM mg/l #/
blank
96 hr LC50 (concentration producing lethality in 50% of test animals after 96 hours exposure) in mg/l. Calculated using Spearman-Karber method [3].

Geometric mean of LC50s presented if more than one bioassay conducted for the chemical;

"blank" or null entry indicates no mortality, or less than 50% mortality observed at 96hr.
LC50_mmol
numeric   EPAFHM mmol/l #/
blank
Conversion of LC50_mg to mmol units:

LC50_mmol = LC50_mg / STRUCTURE_MolecularWeight

"blank" or null entry indicates no mortality, or less than 50% mortality observed at 96hr.

LC50_Note memo   EPAFHM _ Text Comments regarding the LC50_mg value and LC50_Ratio determination; pertain to exceptional situations, e.g., where: 50% mortality could not be achieved at saturation concentrations, non-monotonical pattern of death was observed (i.e., more deaths at lower concentrations than at higher concentrations), or exceptions were made in terms of pH or mixtures.

If more than one replicate bioassay, number of experiments contributing to calculation of the geometric mean LC50 is specified.

If LC50_Ratio was other than 24hr to 96 hr LC50 ratio, or was not computed, explanation is provided here (EPAFHM_v4a).

LC50_Ratio numeric   EPAFHM _ #/
blank
Used for dose-response assessments in the estimation of MOA;

Entry is ratio of 24hr LC50 to 96hr LC50 unless otherwise noted (for ratios of 48hr or 72hrs to 96hrs) in LC50_Note field;

"blank" or null entry indicates ratio was not computed with reason provided in LC50_Note field.

Converted to pure numeric field (EPAFHM_v4a).

LOG_ER_RBA numeric   NCTRER _ # Logarithm (base 10) of ER_RBA is the measure of activity provided by the NCTR Source and used by Fang et al. (2001) and others for QSAR modeling study.
For silght binders, ER_RBA=0 and LOG_ER_RBA is assigned the numeric value of -5,000.
For inactives, ER_RBA=0 and LOG_ER_RBA is assigned the numeric value of -10,000.
LOGINV_MRDD
_mmol
numeric FDAMDD log(1/
(mmol/kg-bw/day))
# LOGINV_MRDD_mmol=
Log 10 (1/Activity) = Log(1/Dose_MRDD_mmol) [base 10]

Log 10 (1/Activity) is the standard measure used in QSAR modeling studies

LOGP numeric   NCTRER _ # Logarithm of the octanol/water partition coefficient computed by the fragment method of Meylan and Howard [1]. Physicochemical property provides an approximate measure of hydrophobicity; values too high or too low can be associated with poor transport characteristics.
Mean_ER_RBA_
ChemClass
numeric   NCTRER _ #/
blank
Values are computed within each of the six main structural classes as the geometric mean of ER_RBA activities, based only on the active chemicals within each class.
MLOGP defined text    EPAFHM _ measured LogP/

blank
If "measured LogP" entry, the CLOGP field value is obtained from the STARLIST database of experimentally measured LogP values provided in the CLOGP application [2];

"blank" or null entry indicates CLOGP field value is computed from the CLOGP semiempirical fragment-based method.

Abbreviations in field entries eliminated (EPAFHM_v4a).

MOA

 

defined text   EPAFHM _ Baseline narcosis;
Polar narcosis/
Acrylate and ester narcosis/
Uncoupler of oxidative phosphorylation/
Acetylcholinesterase inhibition/
Respiratory blocker or inhibitor/
Electrophile or proelectrophile reactivity/
Central nervous system seizure or stimulant/
Neurodepressant/
MOA not determined due to insufficient evidence/
MOA not determined due to conflicting evidence/
MOA not determined either due to lack of toxicity at saturation or late test result/

blank
Mode-of-action (MOA) of chemical assigned by authors of study based on joint toxic action studies, establishment of toxicodynamic profiles, and behavioral and dose-response interpretation of 96 hr LC50 tests. Further description of MOA categories is provided in Main Citation (Russom et al., 1997).

"blank" or null entry indicates no MOA assigned.

Abbreviations in field entries eliminated (EPAFHM_v4a).

MOA_Confidence defined text EPAFHM _ High/
High-Moderate/
Moderate/
Low/

blank

Level of confidence placed in MOA classification based on available evidence:
High = FishAcuteToxSyndrome, joint toxicity determination (MOA_MixtureTest) and/or chemical-specific literature confirmation;

High-Moderate = behavior syndrome, LC50_Ratio, and ExcessToxicityIndex value all consistent with structurally similar chemical with MOA assignment and "High" level confidence; also if LC50_Ratio and ExcessToxicityIndex consistent with prototypical compound in MOA group;

Moderate = less than 3 "High-Moderate" components, but additional supporting information available (such as concentration/response slope, behavior comments, chemical similarity to prototypical compound);

Low = no confidence in MOA classification due to insufficient data;

"blank" or null entry indicates no MOA assigned hence no level of confidence listed.
Field entries (formerly A-D) converted to text (EPAFHM_v4b).
MOA_MixtureTest defined text   EPAFHM _ Baseline narcosis;
Polar narcosis/
Uncoupler of oxidative phosphorylation/
Respiratory blocker or inhibitor/

blank

If a mixture test was conducted and the chemical was additive with a chemical of known MOA as described by Broderius et al. [4], an MOA was assigned (see field definition);
"blank" or null entry indicates no mixture test was performed.

Abbreviations in field entries eliminated (EPAFHM_v4a).

N100_MRDD_mmol numeric FDAMDD log(1/(mmol/kg-bw/day)) #

N100_MRDD_mmol value 0 and the highest potency chemical (lowest mmol dose) has N100_MRDD_mmol value 100. If the minimum and maximum values of LOGINV_MRDD_mmol defining the range of database values are denoted MIN and MAX, then: N100_MRDD_mmol = 100*( LOGINV_MRDD_mmol –MIN)/(MAX – MIN).

Note_NAMEID memo As needed _ Text

Field used to provide supplementary Source-specific information pertaining to the chemical and toxicity fields, with text entries to allow a user to easily locate added or modified records in version updates (see, e.g., CPDBAS)

Replaces ToxicityNote field (June 2007).

NTP_CAS_Code defined text NTPBSI _ Text Code used by the NTP to index all test chemical substances contained in the on-line NTP database, consists either of the CAS registry number, if available, that is used by the NTP or a character name abbreviation in cases of mixtures, non-chemical stressors, or other cases where CAS registry numbers are unavailable (e.g., GLYCINEBENZA or EMTDP-91). Code is incorporated into the URL of the NTP main chemical substance study page. In a few cases where an updated CAS is available, the DSSTox TestSubstance_CASRN will differ from the NTP_CAS_Code.

Field added to NTPBSI_v2a.

NTP_StudyArea_
CancerChronicTox
integer   NTPBSI _ 1/
0/
One of the 4 Study Areas (Cancer/Chronic Toxicity) for which bioassay data may be available, indexed by chemical substance, in the NTP Bioassay On-Line Databaseexit EPA of the NIEHS National Toxicology Programexit EPA. Indicator values indicate the presence or absence of study data in this Study Area.

1 = study data available;
0 = no study data available

NTP_StudyArea_
DevelopTox
integer   NTPBSI _ 1/
0/
One of the 4 Study Areas (Developmental Toxicity) for which bioassay data may be available, indexed by chemical substance, in the NTP Bioassay On-Line Databaseexit EPA of the NIEHS National Toxicology Programexit EPA. Indicator values indicate the presence or absence of study data in this Study Area.

1 = study data available;
0 = no study data available

NTP_StudyArea_
GeneTox

integer   NTPBSI _ 1/
0/
One of the 4 Study Areas (Genetic Toxicity) for which bioassay data may be available, indexed by chemical substance, in the NTP Bioassay On-Line Databaseexit EPA of the NIEHS National Toxicology Programexit EPA. Indicator values indicate the presence or absence of study data in this Study Area.

1 = study data available;
0 = no study data available

NTP_StudyArea_
ImmunoTox

integer   NTPBSI _ 1/
0/
One of the 4 Study Areas (Immunologic Toxicity) for which bioassay data may be available, indexed by chemical substance, in the NTP Bioassay On-Line Databaseexit EPA of the NIEHS National Toxicology Programexit EPA. Indicator values indicate the presence or absence of study data in this Study Area.

1 = study data available;
0 = no study data available

NTP_Technical
Report
memo   CPDBAS _ Text National Toxicology Program Technical Report number of study included in this CPDBAS record.

Note is also included in this field if NTP study results differ from CPDB summary call to alert users to this discrepancy. The CPDB summary call can differ from the NTP call when additional literature studies meeting CPDB protocol requirements are factored into the CPDB assessment.

Oral_RfD_
Assessed
integer   IRISTR _ 1/
0/
Value indicates whether oral exposure Reference Dose (RfD) was assessed (1) or not (0) for this substance. See Oral_RfD_mg_per_kg_day for definition of oral reference dose.
Oral_RfD_
Confidence
defined text IRISTR _ High/
Medium-High/
Medium/
Low-Medium/
Low/

blank
Confidence in Oral RfD is based on several factors, including availability of epidemiology and other supporting data, quality of studies, magnitude of effect, etc. For more information, see http://www.epa.gov/iris/rfd.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL).

"blank" or null entry indicates no oral RfD value computed.

Oral_RfD
_CriticalEffects
text IRISTR _ abnormal blood pigment;
argyria;
ataxia;
atrophy;
autoimmune effects;
blood pressure changes;
body weight changes;
cataract formation;
cholinesterase (ChE) inhibition;
decreased body weight;
degeneration kidney tubules;
delayed neurotoxicity;
liver cell changes- females
liver histopathology;

Information reviewed but value not estimated; refer to IRIS Summary./
Not assessed under the IRIS program./
Critical Effects are defined as the first adverse effect, or its known precursor, that occurs to the most sensitive species as the dose rate of an agent increases. Listed here are critical effects pertaining to oral exposures that are used to compute oral reference doses (RfD) for the substance. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL). If no critical effects are reported, entry is either: "Information reviewed but value not estimated; refer to IRIS Summary." or "Not assessed under the IRIS program."

Note: Minor edits were made to the critical effects field values from the IRIS database search results during construction of the DSSTox IRISTR data file to improve consistency and searchability. See IRISTR_FieldDefFile for more details. Users should consult the original IRIS Summary document for full details pertaining to reported effects.

Oral_RfD_mg
_per_kg_day
numeric   IRISTR mg/kg-bw/day #/
blank
Oral Reference Dose (RfD) is based on the assumption that thresholds exist for certain toxic effects such as cellular necrosis. It is based on oral exposure and expressed in units of mg/kg-day. It is an estimate (with uncertainty spanning perhaps an order of magnitude) of a daily oral exposure to the human population (including sensitive subgroups) that is likely to be without an appreciable risk of deleterious effects during a lifetime. It can be derived from a NOAEL (no observed adverse effect level), LOAEL (lowest observed adverse effect level), or benchmark dose (BMD), with uncertainty factors generally applied to reflect limitations of the data used. Generally used in EPA's noncancer health assessments. [Durations include acute, short-term, subchronic, and chronic and are defined individually in the IRIS glossary at IRIS glossary. Dose units are mg/kg-(body weight) per day. For more information, see http://www.epa.gov/iris/rfd.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL). "blank" or null entry indicates no value computed.
Oral_RfD
_mmol_per_kg_day
numeric IRISTR mmol/kg-bw/day #/
blank
Oral_RfD_mg_per_kg_day value converted to molar units in cases where test substance is not a mixture of different molecular weight substances, based on formula: Oral_RfD_mg_per_kg_day / STRUCTURE_MolecularWeight; molar units should be used for any structure-activity relationship comparisons.

"blank" or null entry indicates no oral RfD value computed or substance is a mixture not suitable for molar unit conversion.

Oral_RfD_Notes memo  IRISTR _ Text Point of Departure is the dose-response point that marks the beginning of a low-dose extrapolation. This point can be the lower bound on dose for an estimated incidence or a change in response level from a dose-response model (BMD - Benchmark dose), or a NOAEL (no observed adverse effect level) or LOAEL (lowest observed adverse effect level) for an observed incidence, or change in level of response. Field also includes details in cases where multiple Oral RfDs are reported. For more information, see http://www.epa.gov/iris/rfd.htm. Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL).

"blank" or null entry indicates no oral RfD value computed.

PubChem_CID
integer   NTPHTS _ # PubChem Chemical ID (CID) used as identifier of unique structure assigned to chemical substance record after deposition in PubChem, with a 1:1 correspondence to DSSTox_CID.

For more information, visit the PubChem Website exit EPA, as well as Searching DSSTox Files on PubChem and More on PubChem.

Field removed in NTPHTS_v2c (Mar 2009).

PubChem_SID
integer   NTPHTS _ # PubChem Substance ID (SID) used as identifier of unique Source-specific substance record upon deposition in PubChem, with a 1:1 correspondence to DSSTox_RID.

For more information, visit the PubChem Website exit EPA, as well as Searching DSSTox Files on PubChem and More on PubChem.

Field removed in NTPHTS_v2c (Mar 2009).

Relationship_CID


text TOXCST _

parent0 of metabolite [CID]
metabolite of parent0 [CID]
parent of salt [CID]
complex of [CID]
duplicate of [CID]
analog of [CID]
stereo form of [CID]
metabolite of NAMEID parent0 [CID]
...

Field entries document important relationships between records within the same file or across related study files (indicated by NAMEID of file preceeding CID specification). Relationship maps DSSTox_CID, particularly indicating parent0-metabolite pairs, replicate sets, close structural analogs, salt or complex forms, and stereochemistry relationships.

Field included in v3 of TOXCST, discontinued in v4.

Source_ChemicalName
memo  as needed
_ Text

Common or trade name of chemical listed in original Source data file, which may or may not agree precisely with the generic DSSTox entry provided in TestSubstance_ChemicalName. Field is provided to offer direct correspondence from DSSTox file to Source documentation, in either on-line or journal publication.

New field added January 2009 (added to new DSSTox Data Files as needed).

Species defined text DSSTox Standard Toxicity Field _ CPDBAS: rat, mouse, hamster, dog, rhesus, cynomolgus, tree shrew, bush baby
DBPCAN:
EPAFHM: fathead minnow
FDAMDD: human
NCTRER: rat
IRISTR: rodent, human, dog, rabbit
Field entry refers to the species of animal(s) used in the toxicity study. Entry is left blank or field is not included if the study did not use animals or animal-derived assays, such as a study reporting SAR predictions (see, e.g., DBPCAN).
StandardError_Ki_n2 defined text   KIERBL microM

#

blank

Ki reported as Mean ± Standard Error from n=2 experiments (see Ki_microM_mean)

"blank" or null entry if no Ki_microM_mean value reported.

STRUCTURE


mol file DSSTox Standard Chemical Field _ Molecule represented as molfile 2D (or 3D) MDL "mol" file representation for defined molecular structure.

STRUCTURE_Shown field relates content of STRUCTURE field to actual tested substance and TestSubstance_... fields. STRUCTURE field directly corresponds to, and is used to generate the content of the remaining STRUCTURE_... fields.

STRUCTURE field entry is blank only when no reasonable or representative 2D structure can be provided, as in some cases when TestSubstance_Description entry is "mixtureor formulation" or "unspecified or multiple forms".

Chemical structure shown may be a single molecular entity, or a salt or complexed molecular species. Structures are obtained from a variety of public databases and sources and are verified to be consistent with CASRN numbers, SMILES, and chemical names whenever possible. Details of file construction and structure data review are provided in the LogFile for each DSSTox data file, available for viewing and download from the DSSTox Source SDF Download Page. See also DSSTox Chemical Information Quality Review Procedures

STRUCTURE_
ChemicalName_IUPAC
memo DSSTox Standard Chemical Field _ Text IUPAC (International Union of Pure and Applied Chemistry) refers to standardized nomenclature of organic chemistry. IUPAC chemical names are generated automatically from STRUCTURE using the ACD/Name generation softwareexit EPA (ACD Labs, see LogFile for version) or obtained as a systematic name from other chemical sources (see DSSTox Chemical Information Quality Review Procedures).
STRUCTURE_
ChemicalType
defined text DSSTox Standard Chemical Field _ defined organic/
inorganic/
organometallic/
no structure/
Nature of chemical displayed in STRUCTURE field:

"defined organic" = defined chemical structure containing carbon but not organometallic, i.e. containing no metal or metalloid atom other than simple salt alkali (I) or alkaline earth (II) metals (Na, K, Mg, Ca, etc.);

"inorganic" = defined chemical structure containing no carbon;

"organometallic" = operationally defined as a chemical structure containing carbon and any metal or metalloid atom other than alkali (I) or alkaline earth (II) metals that occur in simple salts;

Field entry of "no structure" indicates STRUCTURE field is blank; used when TestSubstance_Description = "mixture or formulation " or "unspecified or multiple forms".

STRUCTURE_
Formula
memo DSSTox Standard Chemical Field _ Text Empirical formula of displayed STRUCTURE, automatically generated from the STRUCTURE field entry using commercial software (e.g., CambridgeSoft ChemFinder or ACD ChemFolder).
STRUCTURE_
InChI
memo DSSTox Standard Chemical Field _ Text InChI = IUPAC (International Union of Pure and Applied Chemistry) NIST (National Institutes of Standards and Technology) Chemical Identifier, a unique, standardized text-based code or nomenclature for molecular structure. InChI codes were generated automatically from the STRUCTURE entry using the NIST/IUPAC InChI code generator program (see Log File of DSSTox data file for code version). InChIs included in DSSTox files were generated using the NIST recommended standard InChI options.

InChI codes encapsulate essential chemical structural information and can be used for text, web-based, chemical structure searching. Caution: these field entries may exceed the 200 character field specification of the MDL CDFiles standard. See More on InChI.

Field entries after 01Feb2009 conform to newly released InChI 1.02 Standards exit EPA

STRUCTURE_
InChIKey
memo DSSTox Standard Chemical Field _ Text

"InChIKey" is a fixed-length (25-character) condensed digital representation of the InChI Identifier that can be used to facilitate structure look-up; the full InChI is required for structure-regeneration. InChIKeys included in DSSTox files were generated using the NIST recommended standard InChI options. For more information, see STRUCTURE_InChI and More on InChI.

Field entries after 01Feb2009 conform to newly released InChI 1.02 Standards exit EPA

New field added Feb 2008. Updated to InChI 1.02 Standards Feb 2009.

STRUCTURE_
MolecularWeight
numeric DSSTox Standard Chemical Field amu # Molecular weight or molar mass (atomic mass units) of displayed STRUCTURE.
STRUCTURE_
Parent_SMILES
memo DSSTox Standard Chemical Field _ Text Same entry as STRUCTURE_SMILES unless STRUCTURE_TestedForm_DefinedOrganic entry is either "salt" or "complex", in which case field entry corresponds to parent structure in desalted or neutralized (protonated) form, without salt counter ions or complexed moieties.

In addition, STRUCTURE_Parent_SMILES only provided for STRUCTURE_ChemicalType = "defined organic". See More on SMILES

STRUCTURE
_Shown
defined text DSSTox Standard Chemical Field _ tested chemical/
active ingredient in formulation/
representative isomer in mixture/
representative component in mixture/
monomer of polymer/
general form of chemical/

no structure/

, simplified to parent
Identifies relationship of the graphical structure displayed in the STRUCTURE field to the actual tested chemical substance :

"tested chemical" - structure displayed is the actual form of the chemical tested;

"active ingredient in formulation" - the tested form of the chemical substance was a mixture or formulation and only the active ingredient is displayed in the STRUCTURE field;

"representative isomer in mixture" - the structure shown is one isomer in a test substance consisting of a mixture of isomers (e.g., cis, trans, Z, E);

"representative component in mixture" - the structure shown is a major component in a test substance consisting of a mixture of distinct chemical substances;

"monomer of polymer" - the structure shown is a small repeating subunit of a polymer or macromolecule;

"general form of chemical" - chemical record contains toxicity data fields summarized from multiple experiments, where either multiple tested forms (e.g., salts or complexes) of the chemical were evaluated, or where the tested form of the chemical is not specified or ambiguous;

"no structure" - when no reasonable or representative structure can be provided, as when TestSubstance_Description entry is "mixture or formulation" or "unspecified or multiple forms".

", simplified to parent" - for desalted files, only occurs as a comma-separated modifier to another field entry; used when STRUCTURE_ChemicalType ="defined organic" and STRUCTURE_TestedForm_DefinedOrganic = "salt" or "complex"; signifies that STRUCTURE is being represented in its desalted, neutral or protonated forms, without counter ions or complexed chemical entities. An exception is quaternary ammonium ions, which are represented in positively charged state with salt counter ion removed.

STRUCTURE_
SMILES
memo DSSTox Standard Chemical Field _ Text SMILES (Simplified Molecular Input Line Entry System) molecular text code of displayed STRUCTURE. See More on SMILES
STRUCTURE_
TestedForm_
DefinedOrganic
defined text DSSTox Standard Chemical Field _ parent/
salt,
complex/

, Na, K, HCl, Cl, H2O, Ca, H2SO4, acetate, bis, etc.
Tested form of chemical displayed in STRUCTURE field; field entry provided only for STRUCTURE_ChemicalType = "defined organic";

Operational definitions of allowable entries as follows:

"parent" = single defined organic chemical entity, without counter ions or complexed chemical entities;

"salt" = simple ionic salts of defined organics with alkali (I) or alkaline earth (II) metal (e.g., Na, K, Mg, Ca) or halide (e.g., Cl) counter ions;

"complex" = any defined organic with associated acid, base, or hydrate.

Following the field entry "salt" or "complex", the counter ion or complexed chemical moiety is listed in abbreviated form, e.g.:

Na, K, HCl, Cl, H2O, Ca, H2SO4, acetate, etc.,

"bis" signifies parent structure occurs twice in complex, etc.

Substance_modify_yyyymmdd numeric DSSTox Standard Chemical Field _ #=yyyymmdd

Sortable numeric date assigned to every unique substance in the DSSTox inventory (i.e., every unique DSSTox_Generic_SID) indicating the most recent date of modification of the structure or Standard Chemical Fields.

Note that this date does not generally apply to changes in mapping of the DSSTox_RID to the DSSTox_Generic_SID within a file, only to corrections within substance-related fields.

yyyymmdd = year, month, day (e.g., 20081021 = 21 October 2008)

New field added October 2008 (will be added to new DSSTox Data Files and as each previous Data File is updated).

StudyType defined text DSSTox Standard Toxicity Fields _

CPDBAS: Carcinogenicity
DBPCAN: SAR prediction
EPAFHM: Acute Toxicity
FDAMDD: Clinical Reports
NCTRER: Receptor Binding
IRISTR: Human Health Exposure Toxicity Review for Risk Assessment
ARYEXP: microarray
GEOGSE: microarray

Field entry refers to the main type of toxicity study for which data is represented in the data file, and is a single value across all records in the file..
TargetSites_
Cynomolgus
defined text   CPDBAS _ See TargetSites_Rat_Male See TargetSites_Rat_Male
TargetSites_Dog defined text   CPDBAS _ See TargetSites_Rat_Male See TargetSites_Rat_Male
TargetSites_
Hamster_BothSexes
defined text CPDBAS _ See TargetSites_Rat_Male See TargetSites_Rat_Male
TargetSites_
Hamster_Female
defined text   CPDBAS _ See TargetSites_Rat_Male See TargetSites_Rat_Male
TargetSites_
Hamster_Male
defined text   CPDBAS _ See TargetSites_Rat_Male See TargetSites_Rat_Male
TargetSites_
Mouse_BothSexes
defined text CPDBAS _ See TargetSites_Rat_Male See TargetSites_Rat_Male
TargetSites_
Mouse_Female
defined text   CPDBAS _ See TargetSites_Rat_Male See TargetSites_Rat_Male
TargetSites_
Mouse_Male
defined text  CPDBAS _ See TargetSites_Rat_Male See TargetSites_Rat_Male
TargetSites_
Rat_BothSexes
defined text   CPDBAS _ See TargetSites_Rat_Male See TargetSites_Rat_Male
TargetSites_
Rat_Female
defined text   CPDBAS _ See TargetSites_Rat_Male See TargetSites_Rat_Male
TargetSites_
Rat_Male
defined text   CPDBAS _ adrenal gland;
bone;
clitoral gland;
esophagus;
ear Zymbals gland;
gall bladder;
harderian gland;
hematopoietic system;
kidney;
large intestine;
liver;
lung;
mesovarium;
mammary gland;
mixture;
myocardium;
nasal cavity;
nervous system;
oral cavity;
ovary;
pancreas;
peritoneal cavity;
pituitary gland;
preputial gland;
prostate;
skin;
small intestine;
spleen;
stomach;
subcutaneous tissue;
all tumor bearing animals;
testes;
thyroid gland;
urinary bladder;
uterus;
vagina;
vascular system;

Maltoni head cancers;

no positive results;
NTP assigned level of evidence positive;
NTP bioassay inadequate/

blank
 
Target sites are reported for each sex-species group with a positive result in the CPDB. Target sites are identified on the basis of a positive opinion by the published author for the particular site, in any experiment in the species-sex or species, using all results from both the general literature and NCI/NTP bioassays. If a chemical has two or more target sites listed, the results may be from different experiments, and a single site may be a target organ in more than one experiment, as well [2,3]. CPDB data organized by target site have been published by Gold et al. [3] and are updated on the CPDB website to include all results in CPDB to date at: http://potency.berkeley.edu/pathology.table.html exit EPA.

TargetSites_Rat_BothSexes, TargetSites_Mouse_BothSexes, TargetSites_Hamster_BothSexes fields are used for experiments where results in the general literature are reported only for males and females combined, with a positive author's opinion for the particular site

The TargetSites_... for dogs and non-human primate species (rhesus, cynomolgus, tree shrew, bush baby) are reported without sex specification or with sexes combined.

"nasal cavity" = (includes tissues of the nose, nasal turbinates, paranasal sinuses and trachea);

"oral cavity" = (includes tissues of the mouth, oropharynx, pharynx, and larynx);

"Maltoni head cancers" = A mix of carcinomas of the ear duct, Zymbal's gland, oral cavity or nasal cavity were combined by single author, Maltoni, in his category "Head cancers", which he reports as induced by the chemical; formerly denoted "H".

If a tumor target site is not reported for the listed chemical and species/sex cell, the field entry will be one of the following:

"no positive results" = all experiments in the sex species group were negative, i.e. not carcinogenic;

"no positive results – CPDB evaluation based on NCI Technical Report" = In these few cases an NCI Technical Report prior to 1983 did not evaluate the evidence as "carcinogenic" and, later, NTP reassigned the level of evidence of "positive";

"NTP bioassay inadequate" = NCI/NTP bioassays were the only available experiments in the species and results for both sexes in the species were evaluated by NCI/NTP as inadequate.

"blank" or null entry indicates no experiment reported in CPDB for that chemical and species-sex category.

The 3-letter abbreviation used for tumor sites in the original CPDB Summary Tables is replaced by expanded text.

Abbreviations in field entries eliminated (CPDBAS_v4a).

TargetSites_Rhesus defined text   CPDBAS _ See TargetSites_Rat_Male See TargetSites_Rat_Male
TD50_Cynomolgus_
mg
numeric CPDBAS mg/kg-bw/day #/
blank
See TD50_Rat_mg
TD50_Dog_mg numeric CPDBAS mg/kg-bw/day #/
blank
See TD50_Rat_mg
TD50_Dog_
Primates_Note
defined text CPDBAS

_

Text

If a numerical value of the TD50 is listed for a given Species, it may be accompanied by one or more of the Allowable Entries in this field (corresponding to footnote references in the original CPDB Summary Tables). If experiments with negative tumor results were reported, the field entry will be one of the following:

"no positive results" = all experiments in the sex species group were negative, i.e. not carcinogenic;

"NTP bioassay inadequate" = NCI/NTP bioassays were the only available experiments in the species and results for both sexes in the species were evaluated by NCI/NTP as inadequate.

Field name modified (CPDBAS_v5b), formerly TD50_Dog_Rhesus_Cynomolgus_Note

TD50_Hamster
_mg
numeric CPDBAS mg/kg-bw/day #/
blank
See TD50_Rat_mg
TD50_Hamster
_mmol
numeric CPDBAS mmol/kg-bw/day #/
blank
Pure numerical value field corresponding to TD50_Hamster_mg

See TD50_Rat_mmol

TD50_Hamster
_Note
defined text CPDBAS

_

Text

If a numerical value of the TD50 is listed for a given Species, it may be accompanied by one or more of the Allowable Entries in this field (corresponding to footnote references in the original CPDB Summary Tables). If experiments with negative tumor results were reported, the field entry will be one of the following:

"no positive results" = all experiments in the species group were negative, i.e. not carcinogenic;

"NTP bioassay inadequate" = NCI/NTP bioassays were the only available experiments in the species and results for both sexes in the species were evaluated by NCI/NTP as inadequate.

New field (CPDBAS_v4a)

TD50_Mouse_mg numeric   CPDBAS mg/kg-bw/day #/
blank
See TD50_Rat_mg
TD50_Mouse_mmol numeric CPDBAS mmol/kg-bw/day #/
blank
Pure numerical value field corresponding to TD50_Mouse_mg

See TD50_Rat_mmol

TD50_Mouse_Note defined text CPDBAS

_

Text

If a numerical value of the TD50 is listed for a given Species, it may be accompanied by one or more of the Allowable Entries in this field (corresponding to footnote references in the original CPDB Summary Tables). If experiments with negative tumor results were reported, the field entry will be one of the following:

"no positive results" = all experiments in the species group were negative, i.e. not carcinogenic;

"NTP bioassay inadequate" = NCI/NTP bioassays were the only available experiments in the species and results for both sexes in the species were evaluated by NCI/NTP as inadequate.

New field (CPDBAS_v4a)

TD50_Rat_mg numeric   CPDBAS mg/kg-bw/day #/
blank

TD50 is a standardized quantitative measure of carcinogenic potency (analogous to an LD50) and is computed in the CPDB for each species/sex/tissue/tumor type for each experiment. TD50 is defined as: "that dose-rate in mg/kg body wt/day which, if administered chronically for the standard lifespan of the species, will halve the probability of remaining tumorless throughout that period" [4-6]. In the CPDB Summary Tables, a TD50 (#) is reported for a chemical in each species with a positive evaluation of carcinogenicity in at least one experiment. If there is only one positive test on the chemical in the species, then the most potent TD50 from that test is reported. If more than one experiment is positive, the reported TD50 is the harmonic mean of the most potent TD50 values from each positive experiment in the species [2,3,7-9] and is described at http://potency.berkeley.edu/td50harmonicmean.htmlexit EPA.

Comments pertaining to the TD50 (corresponding to footnote indices in the original CPDB Summary Table) are provided in the TD50_..._Note field entry for the corresponding Species.

"blank" or null entry indicates no TD50 computed for that chemical and species or species-sex category due to one of two conditions: either no experiment reported in CPDB, or no positive results reported.

Converted to pure numeric field (CPDBAS_v4a).

TD50_Rat_mmol numeric CPDBAS mmol/kg-bw/day #/
blank
TD50_Rat_mmol = TD50_Rat_mg / STRUCTURE_MolecularWeight See TD50_Rat_mg for details. TD50 columns in mmol/kg-bw/day units provided for 3 species (Rat, Mouse, Hamster). Since mg to mmol conversion requires knowledge of the molecular weight, mmol values are provided only for cases where TestSubstance_Description =
"single chemical compound";

"mixture or formulation" and STRUCTURE_Shown = "active ingredient in formulation" , where it is assumed the mg dose reported is the active ingredient dose;

"mixture or formulation" and STRUCTURE_Shown = ""representative isomer in mixture", where isomers have the same molecular weight.

Comments pertaining to the TD50 (corresponding to footnote indices in the original CPDB Summary Table) are provided in the TD50_..._Note (e.g., TD50_Rat_Note) field entry for the corresponding Species.

"blank" or null entry indicates no data available for that chemical and species-sex category due to one of the following conditions: no experiment reported in CPDB; no positive results reported; or no mmol conversion due to substance being a mixture and having different Molecular Weight components.

TD50_Rat_Note defined text CPDBAS

_

Text

If a numerical value of the TD50 is listed for a given Species, it may be accompanied by one or more of the Allowable Entries in this field (corresponding to footnote references in the original CPDB Summary Tables). If experiments with negative tumor results were reported, the field entry will be one of the following:

"no positive results" = all experiments in the species group were negative, i.e. not carcinogenic;

"NTP bioassay inadequate" = NCI/NTP bioassays were the only available experiments in the species and results for both sexes in the species were evaluated by NCI/NTP as inadequate.

New field (CPDBAS_v4a).

TD50_Rhesus_mg numeric   CPDBAS mg/kg-bw/day #/
blank
See TD50_Rat_mg
TestedRange_
microM
text KIERBL microM-microM

#-#

blank

Tested dose range for determination of IC50_microM and Ki_microM_mean values.

"blank" or null entry for most instances of inconclusive or inactive determinations of ActivityOutcome_KIERBL.
TestSubstance_
CASRN
text DSSTox Standard Chemical Field _ ######-##-#/
NOCAS/
Chemical Abstracts Service (CAS) Registry Number of the tested substance, formatted 000000-00-0. In general, corresponds to TestSubstance_ChemicalName.

If STRUCTURE_Shown = "tested chemical", field entry corresponds directly to STRUCTURE.

"NOCAS" indicates CAS number was unavailable from original Source data table or was not found.

For more info on how Test Substance CASRN and chemical names are used to determine DSSTox structures, see DSSTox Chemical Information Quality Review Procedures.

TestSubstance_
ChemicalName
memo DSSTox Standard Chemical Field _ Text Common or trade name of chemical. Field entry corresponds to TestSubstance_CASRN.

If STRUCTURE_Shown = "tested chemical", field entry corresponds directly to STRUCTURE.

For more info on how TestSubstance_CASRN and TestSubstance_ChemicalName are used to determine DSSTox structures, see DSSTox Chemical Information Quality Review Procedures.

TestSubstance_
Description
defined text DSSTox Standard Chemical Field _ single chemical compound/

macromolecule/

mixture or formulation/

unspecified or multiple forms/
Description or chemical nature of test substance:

"single chemical compound" = pure, neat or approximately pure single chemical compound (could be parent, salt or complex) with defined molecular structure;

"macromolecule" = polymer, protein, DNA, or other large biomolecular species;

"mixture or formulation" = test substance consists of more than one chemical compound, which may be fully or partially characterized, or consists of an active ingredient in an unspecified formulation,or the individual chemical components are not known;

"unspecified or multiple forms" = either the exact nature of the test substance is unknown or the test results refer to more than a single form of the test substance (e.g., multiple salt forms or derivatives of a parent chemical).

Note: replaced "defined mixture or formulation" and "undefined mixture" with single entry "mixture or formulation" (June 2007).

Therapeutic
Category
text FDAMDD _ e.g.
analgesic,
anti inflammatory,
antipyretic, carbonic anhydrase inhibitor, cardiotonic,
...
Therapeutic categories for use of drug as listed in Merck Index, 12 th Ed.

Where therapeutic category was not found in Merck Index, was obtained from ACD Labs Dictionary (version 8.0) or on-line literature.

In general, therapeutic category bears no relationship to the types of adverse effects or toxicity observed at doses exceeding the MRDD values.

Total Assessments integer IRISTR _ #/
0/
Sum of indicator values (0,1) for assessments in 5 toxicity review areas, with total ranging from 0-5 providing a rough indication the amount of study data available for a given substance.
ToxCast_e1k integer TOXCST _

1/
blank

Value indicates the presence (1) or absence (blank) of a substance in the ToxCast "e1k" program, including all current ToxCast PhI_v1, PhII compounds, along with an additional 800 compounds undergoing limited ToxCast testing in a subset of endocrine-related assays.

ToxCast_PhI_v1 integer TOXCST _

1/
blank

Value indicates the presence (1) or absence (blank) of a substance in the original ToxCast PhaseI_v1 inventory.

ToxCast_PhI_v2 integer TOXCST _

1/
blank

Value indicates the presence (1) or absence (blank) of a substance in the reprocured ToxCast PhaseI_v2 inventory.

ToxCast_PhII integer TOXCST _

1/
blank

Value indicates the presence (1) or absence (blank) of a substance in the ToxCast PhaseII inventory.

ToxCast_PhII_DonatedPharma integer TOXCST _

1/
blank

Value indicates the presence (1) or absence (blank) of a substance in the subset of donated "failed" pharmaceuticals (135 unique) in the ToxCast Phase II inventory; substances were donated by 6 pharmaceutical companies - Pfizer, Merck, GlaxoSmithKline, Sanofi, Astellas, and Roche.

ToxCast_Testing
Status
defined text TOXCST _

in progress;
partial ToxCast testing;
PhI_v1 testing complete;
Tox21 testing in progress;
discontinued/

Status of the chemical substance in EPA ToxCast reseach program:

"in progress" - substance is currently being screened in ToxCast assays or the e1k subset of assays; all "in progress" compounds are also in Tox21 testing, unless otherwise noted;

"partial ToxCast testing" - substance was screened in subset of ToxCast assays but was discontinued due to depleted stock, volatility, or other selection criteria issues;

"PhI_v1 testing complete" - substance has completed high-throughput screening in all ToxCast assays used in Phase I;

"Tox21 testing in progress" - only indicated for compounds with partial ToxCast testing, and is assumed for all other "in progress" compounds (see also TOX21S);

"discontinued" - substance no longer in active testing status due to selection criteria, unavailability, insolubility or other problems making it unsuitable for high-throughput screening.

ToxCast_Tox21 integer TOXCST _

1/
blank

Value indicates the presence (1) or absence (blank) of a substance in ToxCast as well as the Tox21 testing library (see also TOX21S)

Website_URL URL As needed _ URL Internet URL website address linking general Source information page or list; URLs to external website page providing chemical-specific data or content are included in new ChemicalPage_URL (added Oct 2007).

URL was checked at time of DSSTox data file publication. Please send DSSTox Error Report if website URL address no longer works or is changed.

WtOfEvidence_
1986Guideline
Categories
defined text IRISTR _ A; Human Carcinogen/

B1; Probable human carcinogen - based on limited evidence of carcinogenicity in humans/

B2; Probable human carcinogen - based on sufficient evidence of carcinogenicity in animals/

C; Possible human carcinogen/

D; Not classifiable as to human carcinogenicity/

E; Evidence of non-carcinogenicity for humans/

Information reviewed but value not estimated - refer to IRIS Summary./

Not assessed under the IRIS program./

Not applicable. This substance was not assessed using the 1986 cancer guidelines (US EPA 1986)./
Based on the EPA' 1986 Cancer Risk Assessment Guidelines, the Weight of Evidence determination assigns the substance to one of the following categories: Group A - Human Carcinogen;
Group B1 - Probable human carcinogen based on limited evidence of carcinogenicity in humans;
Group B2 - Probable human carcinogen based on sufficient evidence of carcinogenicity in animals;
Group C - Possible human carcinogen;
Group D - Not classifiable as to human carcinogenicity;
Group E - Evidence of non-carcinogenicity for humans; Information reviewed but value not estimated - refer to IRIS Summary;
Not applicable - this substance was not assessed using the 1986 cancer guidelines (US EPA 1986);
Not assessed under the IRIS program.

Note: The majority of IRIS Cancer Risk assessments are based on the 1986 guidelines. However, updates to these guidelines were published in 1996, 1999 and 2005 (see http://www.epa.gov/iris/backgr-d.htm), and superseded the earlier 1986 guidelines. Current IRIS assessments use the 2005 Guidelines for Carcinogen Assessment: http://cfpub.epa.gov/ncea/cfm/recordisplay.cfm?deid=116283)
with revised categories: "Carcinogenic to Humans", "Likely to be Carcinogenic to Humans", "Suggestive Evidence of Carcinogenic Potential", "Inadequate Information to Assess Carcinogenic Potential", "Not Likely to be Carcinogenic to Humans". Revised or updated guidelines and cancer risk characterizations, if applicable, are provided in the field WtOfEvidence_Cancer_Narrative.

WtOfEvidence_
Cancer_Assessed
integer IRISTR _ 1/
0/
Value indicates whether Weight of Evidence for Carcinogenicity was assessed (1) or not (0) for this substance. See WtOfEvidence_Cancer_Narrative for description of approach.
WtOfEvidence_
Cancer_Concern
defined text IRISTR _ High/
Medium-High/ Medium/
Low-Medium/
Low/
Inadequate evidence/

blank

 

Weight-of-Evidence (WOE) for carcinogenicity Concern Level is assigned based on the type and sufficiency of evidence available for human risk and takes one of the following values: High, Medium-High, Medium, Low-Medium, Low, Inadequate evidence. See WtOfEvidence_Cancer_Narrative for description of approach and pgs 19-21 of http://oaspub.epa.gov/eims/eimscomm.getfile?p_download_id=439779). Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL).

"blank" or null entry indicates no assessment performed.

WtOfEvidence_
Cancer_Narrative
memo IRISTR _ Text

blank
Weight-of-Evidence (WOE) for Carcinogenicity is a system used by the U.S. EPA for characterizing the extent to which the available data support the hypothesis that an agent causes cancer in humans. Under EPA's 1986 risk assessment guidelines the WOE was described by categories "A through E", Group A for known human carcinogens through Group E for agents with evidence of noncarcinogenicity (see WtOfEvidence_1986GuidelineCategories, and http://cfpub.epa.gov/ncea/cfm/recordisplay.cfm?deid=54933). Revised guidelines published in 1996, 1999, and 2005 have modified these cancer risk characterizations. The approach outlined in EPA's guidelines for carcinogen risk assessment (2005) considers all scientific information in determining whether and under what conditions an agent may cause cancer in humans, and provides a narrative approach to characterize carcinogenicity rather than categories. Five standard weight-of-evidence descriptors are used as part of the narrative and overall Concern Level is indicated based on all considered information (see WtOfEvidence_Cancer_Concern). Refer to the IRIS Summary for more details on a particular chemical assessment (can be accessed from the IRIS QuickView ChemicalPage_URL).

"blank" or null entry indicates no assessment performed.

WtOfEvidence_
Updated
GuidelinesUsed

 

defined text IRISTR _ Updated US EPA [1996, 1999, or 2005] Guidelines used; see WtOfEvidence_
Cancer_Narrative
.

blank
Field entry indicates when updated (newer than 1986) EPA Guidelines were used in the Weight of Evidence determination for cancer. Entry makes reference to 1996, 1999, or 2005 updated EPA Guidelines, with additional details provided in the WtOfEvidence_Cancer_Narrative field.

"blank" or null entry indicates no updated Guidelines were used.

More> In the table above, Allowable Values list allowable field entries occurring in DSSTox SDF files, separated by slashes (/) for exclusive entries (i.e. cannot occur with another entry) and commas or spaces for non-exclusive entries (i.e., can occur with other values). These codes are defined and explained in the Description section; italicized note refers to the type of entry (e.g., Text). The pound symbol (#) indicates that the Allowable Values entry is a number. To minimize problems with import and export of SDF files, we avoid the use of commas and special characters in Allowable Values if possible.

References

CPDBAS References

A list of citations and text files to 100 papers by the Carcinogenic Potency Project: http://potency.berkeley.edu/listofpubs.year.html exit EPA

Main Citations: exit EPA

  • Gold, L.S., T.H. Slone, B.N. Ames, N.B. Manley, G.B. Garfinkel, and L. Rohrbach (1997) Chapter 1: Carcinogenic Potency Database. In: Gold, L.S., and E. Zeiger, Eds. Handbook of Carcinogenic Potency and Genotoxicity Databases. Boca Raton, FL: CRC Press, pp. 1-605. http://potency.berkeley.edu/text/methods.html
  • Gold, L.S., N.B. Manley, T.H. Slone, and L. Rohrbach (1999) Supplement to the Carcinogenic Potency Database (CPDB): Results of animal bioassays published in the general literature in 1993 to 1994 and by the National Toxicology Program in 1995 to 1996. Environ. Health Perspect. 107 (Suppl. 4): 527-600. http://ehpnet1.niehs.nih.gov/docs/1999/suppl-4/toc.html
  • Summary Table of Chemicals in the Carcinogenic Potency Database: Results for Positivity, Potency (TD50), and Target Sites: http://potency.berkeley.edu/chemicalsummary.html

Additional References: exit EPA

1. Gold, L.S. and Zeiger, E., Eds. (1997). Handbook of Carcinogenic Potency and Genotoxicity Databases. Boca Raton, FL: CRC Press. http://potency.berkeley.edu/CRCbook.html

2. Gold, L.S., T.H. Slone, and B. Ames (1999) Summary of Carcinogenic Potency Database by Chemical. http://potency.berkeley.edu/chemicalsummary.html

3. Gold, L.S., N.B. Manley, T.H. Slone, and J.M. Ward (2001) Compendium of chemical carcinogens by target organ: Results of chronic bioassays in rats, mice, hamsters, dogs and monkeys. Toxicol. Pathol. 29: 639-652. http://potency.berkeley.edu/text/ToxicolPathol.pdf

4. Zeiger, E. (1997) Genotoxicity Database. In: Gold, L.S., and Zeiger, E., Eds. Handbook of Carcinogenic Potency and Genotoxicity Databases. Boca Raton, FL: CRC Press, pp. 687-729. http://potency.berkeley.edu/CRCbook.html

5. Kier, L.E., D.J. Brusick., A.E. Auletta, E.S. Von Halle, M.M. Brown, V.F. Simmon, V. Dunkel, J. McCann, K. Mortelmans, M. Prival, T.K. Rao, and V. Ray (1986) The Salmonella typhimurium/mammalian microsomal assay: A report of the U.S. Environmental Protection Agency Gene-Tox Program. Mutat. Res. 168: 69-240.

6. Auletta, A.E., Personal communication (with L.S.Gold).

7. Peto, R., M.C. Pike, L. Bernstein, L.S. Gold, and B.N. Ames (1984) The TD50: A proposed general convention for the numerical description of the carcinogenic potency of chemicals in chronic-exposure animal experiments. Environ. Health Perspect. 58: 1-8.

8. Sawyer, C., R. Peto, L. Bernstein, and M.C. Pike (1984) Calculation of carcinogenic potency from long-term animal carcinogenesis experiments. Biometrics 40: 27-40.

9. Gold, L.S., T.H. Slone, and L. Bernstein (1989) Summary of carcinogenic potency (TD50) and positivity for 492 rodent carcinogens in the Carcinogenic Potency Database. Environ. Health Perspect. 79: 259-272.

EPAFHM References

Main Citation:

  • Russom, C.L., S.P. Bradbury, S.J. Broderius, D.E. Hammermeister, and R.A. Drummond (1997) Predicting modes of action from chemical structure: Acute toxicity in the fathead minnow (Pimephales promelas). Environmental Toxicology and Chemistry 16(5): 948-967. (See Main EPAFHM Page for downloadable pdf file.)

Additional References:

  1. Anderson, E., G.D. Veith, and D. Weininger (1987) SMILES: A line notation and computerized interpreter for chemical structure. EPA/600/M-87-021. Technical Report. U.S. Environmental Protection Agency, Environmental Research Laboratory, Duluth, MN, USA.
  2. CLOGP™ program version 3.4 and STARLIST database, respectively, within the UDRIVE system version 3.53, 1988, from Pomona College Medicinal Chemistry Project, Claremont, CA.
  3. Hamilton, M.A., R.C. Russo, and R.V. Thurston (1977) Trimmed Spearman-Karber method for estimating median lethal concentrations in toxicity bioassays. Environ. Sci. & Technol. 11: 714-719. Correction 12: 417.
  4. Broderius, S., M. Kahl, and M. Hoglund (1995) Use of Joint Toxic Response to define the primary mode of toxic action for diverse industrial organic chemicals. Environ Toxicol Chem 14: 1591-1605.
  5. Veith, G. D., D.J. Call, and L.T. Brooke (1983) Structure-toxicity relationships for the fathead minnow, Pimephales promelas: narcotic industrial chemicals. Can. J. Fish. Aquat. Sci. 40: 743-748.
  6. McKim, J.M., P.K. Schmieder, R.W. Carlson, E.P. Hunt, and G.J. Niemi (1987) Use of respiratory-cardiovascular responses of rainbow trout (Salmo gairdneri) in identifying Fish Acute Toxicity Syndromes. Part I. Pentachlorophenol, 2,4-dinitrophenol, tricaine methanesulfonate, and 1-octanol. Environ. Toxicol. Chem. 6: 295-312.
  7. McKim, J.M., P.K. Schmieder, G.J. Niemi, R.W. Carlson, and T.R. Henry (1987) Use of respiratory-cardiovascular responses of rainbow trout (Salmo gairdneri) in identifying Fish Acute Toxicity Syndromes. Part II. Malathion, carbaryl, acrolein, and benzaldehyde. Environ. Toxicol. Chem. 6: 313-328.
  8. Drummond, R.A. and C.L. Russom (1990) Behavioral toxicity syndromes: A promising tool for assessing toxicity mechanisms in juvenile fathead minnows. Environ. Toxicol. Chem. 9: 37-46.
 

NCTRER References

Main Citation:

  • Fang, H., W. Tong, L.M. Shi, R. Blair, R. Perkins, W. Branham, B.S. Hass, Q. Xie, S.L. Dial, C.L. Moland, and D.M. Sheehan (2001) Structure-activity relationships for a large diverse set of natural, synthetic, and environmental estrogens. Chem. Res. Tox. 14:280-294.
  • Blair, R.M., H. Fang, W.S. Branham, B.S. Hass, S.L. Dial, C.L. Moland, W. Tong, L. Shi, R. Perkins, and D.M. Sheehan (2000) The estrogen receptor relative binding affinities of 188 natural and xenochemicals: Structural diversity of ligands. Toxicol. Sci. 54:138-153.
  • W.S. Branham, S.L. Dial, C.L. Moland, B.S. Hass, R.M. Blair, H. Fang, L. Shi, W. Tong, R.G. Perkins, and D.M. Sheehan (2002) Binding of phytoestrogens and mycoestrogens to the rat uterine estrogen receptor. J. Nutr. 134:658-664.

Additional References:

  1. Meylan, W. and P. Howard (1995) Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.
  2. Tong, W., R. Perkins, R. Strelitz, E.R. Collantes, S. Keenan, W.J. Welsh, W.S. Branham, and D.M. Sheehan (1997) Quantitative structure-activity relationships (QSARs) for estrogen binding to the estrogen receptor: predictions across species. Environ. Health Perspect. 105: 1116-1124.
  3. Tong, W., R. Perkins, L. Xing, W.J. Welsh, and D.M. Sheehan (1997) QSAR models for binding of estrogenic compounds to estrogen receptor alpha and beta subtypes. Endocrinology 138:4022-4025.
  4. Tong, W., D.R. Lowis, R. Perkins, Y. Chen, W.J. Welsh, D.W. Goddette, T.W. Heritage, and D.M. Sheehan (1998) Evaluation of quantitative structure-activity relationship methods for large-scale prediction of chemicals binding to the estrogen receptor. J. Chem. Inf. Comput. Sci. 38:669-677.
  5. Xing, L., W.J. Welsh, W. Tong, R. Perkins, and D.M. Sheehan (1999) Comparison of estrogen receptor alpha and beta subtypes based on comparative molecular field analysis (CoMFA). SAR QSAR Environ. Res. 10: 215-237.
  6. Perkins, R., J. Anson, W. Branham, H. Fang, W. Tong, W. Welsh, Y. Chen, J. Meehan, M. Jackson, R. Nossaman, L. Shi, and D. Sheehan (2000) The Estrogen Knowledge Base (EKB), A Prototype Toxciological Knowledge Base for Endocrine Disrupting Compounds, Walker J.D., Ed., SETAC.
  7. Fang, H., W. Tong, R. Perkins, A.M. Soto, N.V. Prechtl, and D.M. Sheehan (2000) Quantitative comparisons of in vitro assays for estrogenic activities. Environ. Health Perspect. 108: 723-729.
  8. Shi, L.M., H. Fang, W. Tong, J. Wu, R. Perkins, R.M. Blair, W.S. Branham, S.L. Dial, C.L. Moland, and D.M. Sheehan (2001) QSAR models using a large diverse set of estrogens. J. Chem. Inf. Comput. Sci. 41:186-195.
  9. Shi, L., W. Tong, H. Fang, Q. Xie, H. Hong, R. Perkins, J. Wu, M. Tu, R.M. Blair, W.S. Branham, C. Waller, J. Walker, and D.M. Sheehan (2002) An integrated "4-phase" approach for setting endocrine disruption screening priorities--phase I and II predictions of estrogen receptor binding affinity. SAR QSAR Environ. Res. 13: 69-88.
  10. Hong, H., W. Tong, H. Fang, L. Shi, Q. Xie, J. Wu, R. Perkins, J.D. Walker, W. Branham, and D.M. Sheehan (2002) Prediction of estrogen receptor binding for 58,000 chemicals using an integrated system of a tree-based model with structural alerts. Environ. Health Perspect. 110: 29-36.

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