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IRISTR: EPA Integrated Risk Information System (IRIS) Toxicity Review Data
Database File

** Version 1b, updated 15 February 2008 (website content from July 2007)
Additional QA, 1 modified structure
Inc
ludes new InChIKey Standard Chemical Field.

blue bullet graphic Description
blue bullet graphic Source Website & Contact
blue bullet graphic DSSTox Additions&Modifications
blue bullet graphic Guidance for Use
blue bullet graphic Version 1b Update
blue bullet graphic SDF Fields
blue bullet graphic SDF Content Summary

blue bullet graphic SDF Download Table

blue bullet graphic Acknowledgements, DSSTox Citation & Disclaimer

New Users: For general information, see DSSTox Project Goals and About DSSTox. For additional information on DSSTox SDF (Structure Data Format) files and their use in Chemical Relational Databases, see More on SDF and More on CRDs.

Description: The following description was abstracted from the EPA IRIS Source Website:

EPA's Integrated Risk Information System (IRIS) database was developed and is maintained by EPA's Office of Research and Development, National Center for Environmental Assessment. IRIS is a database of human health effects that may result from exposure to various substances found in the environment. IRIS was initially developed for EPA staff in response to a growing demand for consistent information on chemical substances for use in risk assessments, decision-making and regulatory activities. The information in IRIS is intended for those without extensive training in toxicology, but with some knowledge of health sciences. IRIS chemical files contain descriptive and quantitative information in the following categories:

  • Oral reference doses and inhalation reference concentrations (RfDs and RfCs, respectively) for chronic noncarcinogenic health effects.
  • Hazard identification, oral slope factors, and oral and inhalation unit risks for carcinogenic effects.

The information in IRIS is intended for use in protecting public health through risk assessment and risk management. Risk assessment attempts to characterize the potential adverse health effects of human exposures to environmental hazards. Risk assessment information is used in the risk management process in deciding how to protect public health. IRIS is a tool that provides hazard identification and dose-response assessment information, but does not provide situational information on individual instances of exposure. Combined with specific exposure information, the data in IRIS can be used for characterization of the public health risks of a given chemical in a given situation, that can then lead to a risk management decision designed to protect public health. ...More

The IRIS Source Website contains a Chemical Substance Index linking to a "Quick View" (abbreviated content) or "IRIS Summary" document" for over 540 chemical substances. Information in IRIS documents is primarily textual. However, a user can search quantitative and summary content from the Search IRIS webpage and the Compare IRIS Values webpage. The latter offers comparison of results for 1 or more chemicals across the following 5 "toxicity review areas": Oral RfDs, Inhalation RfCs, Weight of Evidence Characterizations, Oral Slope Factors/Drinking Water Unit Risks, and Air Unit Risks. IRIS provides quantitative or qualitative "assesssments" in one or more of these toxicity review areas for all but 39 of the IRIS listed chemicals (for these 39, data were deemed insufficient for an IRIS assessment in all 5 toxicity review areas). Selection of all search options (all chemicals, all study areas) on the Compare IRIS Values webpage was used to generate the main content of the DSSTox IRIS Toxicity Review (IRISTR) data file. A breakdown of the 800 IRIS assessments contained in IRISTR by toxicity review area are provided in the SDF Summary Tables below. The IRIS Glossary defines the most commonly encountered terms in IRIS documents. In addition, the IRIS website contains an extensive listing of IRIS Guidance Documents, links to Other Sources of Environmental Information, and some IRIS Background Documents. All of these resources were used to generate DSSTox field definitions for IRISTR content (see IRISTR Field Definition File).

Note: Use of the term "Toxicity Review Areas" with regard to the DSSTox IRISTR Data File refers only to data extracted from the IRIS Source Website and should not be confused with an "IRIS Toxicological Review" which has a specific meaning in the context of the EPA IRIS program.

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Source Website: EPA's IRIS Website: http://cfpub.epa.gov/ncea/iris/

Note: IRIS Website is updated periodically, whereas IRISTR content is snapshot from Aug 2007.


Source Contact: For technical questions about the scientific information content in IRIS, contact the US EPA Risk Information Hotline: phone (202)566-1676; fax (202)566-1749; or email: hotline.iris@epa.gov

DSSTox Additions & Modifications: The IRISTR Database File contains 34 Source-specific toxicity fields for 5 IRIS toxicity review areas (Oral RfDs, Inhalation RfCs, Weight of Evidence Characterizations, Oral Slope Factors/Drinking Water Unit Risks, and Air Unit Risks), extracted from the IRIS Source Website using the search options of the Compare IRIS Values webpage (consult the IRISTR Log File for more details). These data were consolidated into an Excel spreadsheet and contents of this spreadsheet underwent extensive cleaning and modification to standardize, simplify, and create more consistent text entries and notations. Changes included: conversion of all quantitative information fields (Oral RfDs, Inhalation RfCs, etc) to pure numeric form; conversion of mg unit fields to mmol unit fields; addition of integer "count" fields for each toxicity review assessment area (to enable quick counting and extraction of the subset of substances evaluated in each of the 5 toxicity review areas); elimination of abbreviations and footnotes; and some editing and standardization of "Critical Effects" and "Precursor Effect/Tumor Type" field entries to be more consistent throughout the file.

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Guidance for Use: The DSSTox IRISTR SDF file is not intended to replace the content of the IRIS Summary documents, which include substantial details and descriptive information. Rather, through import of the SDF file into specialized applications, the goal is to make portions of IRIS data more available and useful in relational database and chemical searching applications, and to include IRIS data in larger aggregations and compilations of chemical toxicity data, such as DSSTox and PubChem. See EPA Activities for a more complete listing of DSSTox - EPA program activities & collaborations. Users requiring detailed information pertaining to a particular chemical's IRIS assessment should consult the corresponding IRIS Summary document. The IRISTR_v1a SDF file potentially enables a broader and more flexible datamining capability with respect to the IRIS database content, providing ranges of RfC and RfDs across chemical space, and allowing grouping of chemicals according to availability of data, structural features and effects, etc. The IRISTR data file is likely to be of limited use for direct structure-activity relationship (SAR) modeling due to the many extrapolations and judgements applied to the objective test data in relation to assessment of human risk. However, these data can be useful as reference values, to weight and provide context for the results of modeling studies, when the latter apply to more well-defined test endpoints of less direct relevance to humans.

To report errors in any IRISTR documentation or data file, click on File Error Report here or below. For additional information on DSSTox SDF files and their use in Chemical Relational Databases, see More on SDF and More on CRDs.

SDF Version History: IRISTR_v1a is an expanded and modified version of the original EPA IRIS Structure Index (IRISSI_v1a) file published in April 2006. Changes to DSSTox Standard Chemical Fields from IRISSI_v1a to IRISTR_v1a include new ID fields: DSSTox_RID, DSSTox_Generic_SID and DSSTox_FileID (replacing DSSTox_SID and DSSTox_ID_FileName) (see http://www.epa.gov/ncct/dsstox/MoreonStandardChemFields.html). Also, entries in the TestSubstance_Description field have been simplified. The most substantive changes in IRISTR_v1a are the addition of 3 Standard Toxicity Fields (StudyType, Endpoint, Species) and 34 Source-specific toxicity content fields for 5 IRIS toxicity review assessment areas (see below), the latter generated from automated search outputs available on the EPA IRIS website. For additional details of IRISTR construction, consult the IRISTR_LogFile in the Download Table below.

Maintenance of the DSSTox IRISTR SDF file content will involve periodic updates to include new chemical substance records as they are added to the IRIS Source Website database, coordinating with the EPA IRIS program to provide corresponding content to the DSSTox IRISTR SDF.

Version 1b Update: IRISTR_v1b includes minor structure changes/modifications and the new STRUCTURE_InChIKey field (25 character abbreviated InChI for use in structure-indexing applications) has been added as a DSSTox Standard Chemical Field to all DSSTox files.

For more information and version history, consult the IRISTR_LogFile in the Download Table below.

 

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IRISTR SDF Fields (56 total)

DSSTox Standard Chemical Fields (19) * STRUCTURE_InChIKey field added in v1b

DSSTox Standard Toxicity Fields (3)

Oral_RfD_Assessed
Oral_RfD_CriticalEffects
Oral_RfD_mg_per_kg_day
Oral_RfD_mmol_per_kg_day
Oral_RfD_Notes
Oral_RfD_Confidence

Inhalation_RfC_Assessed
Inhalation_RfC_CriticalEffects
Inhalation_RfC_mg_per_m3
Inhalation_RfC_mmol_per_m3
Inhalation_RfC_Notes
Inhalation_RfC_Confidence

WtOfEvidence_Cancer_Assessed
WtOfEvidence_Cancer_Concern
WtOfEvidence_1986GuidelineCategories
WtOfEvidence_UpdatedGuidelinesUsed
WtOfEvidence_Cancer_Narrative

DrinkingWater_OralSlope_Assessed
DrinkingWater_PrecursorEffect_TumorType
DrinkingWater_OralSlopeFactor_mg_per_kg_day
DrinkingWater_OralSlopeFactor_mmol_per_kg_day
DrinkingWater_ExtrapolationMethod_Notes
DrinkingWater_UnitRisk_microg_per_L
DrinkingWater_UnitRisk_micromol_per_L
DrinkingWater_StudyRoute

Inhalation_UnitRisk_Assessed
Inhalation_PrecursorEffect_TumorType
Inhalation_UnitRisk_microg_per_m3
Inhalation_UnitRisk_micromol_per_m3
Inhalation_StudyRoute
Inhalation_ExtrapolationMethod_Notes

TotalAssessments
Note_IRISTR

ChemicalPage_URL (field contains chemical-specific links to IRIS "Quick View" pages, from which IRIS Summary documents can be easily accessed)

(sample URL for DSSTox record #1: Acenaphthene)
http://cfpub.epa.gov/iris/quickview.cfm?substance_nmbr=0442

* Note: For detailed information on SDF content, see IRISTR_FieldDefinitionFile in Download Table below.

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IRISTR SDF Content Summary - 15 February 2008

IRISTR SDF Content
Totals_v1a Totals_v1b
# Records
544
544
DSSTox Standard Chemical Fields
18
19
DSSTox Standard Toxicity Fields
3
3
IRISTR Source Fields
34
34
Total # Fields
55
56
Chemical Content
Counts_v1a Counts_v1b
   
defined organic
465
465
inorganic
57
57
organometallic
17
17
no structure
5
5
STRUCTURE_TestedForm_
DefinedOrganic
:
   
parent
449
449
complex
5
5
salt
11
11
salt complex
0
0
TestSubstance_Description:
single chemical compound
495
495
mixture or formulation
32
31
unspecified or multiple forms
17
18
macromolecule
0
0

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IRISTR Toxicity Review Areas
Totals_v1a*
Oral RfDs
357
Inhalation RfCs
70
Weight of Evidence Characterizations
243
Oral Slope Factors /
Drinking Water Unit Risks
76
Air Unit Risks
54
Total Assessments
800

* 357 IRIS chemicals have an "Oral RfD" Toxicity Review assessment; 70 have an "Inhalation RfC" Toxicity Review assessment, etc.

 

Number of IRISTR Toxicity Review Assessments per Chemical
Totals_v1a**
0
(39)
1
323
2
101
3
54
4
22
5
5
Total Assessments
800

** 39 IRIS chemicals have 0 Toxicity Review assessments; 323 IRIS chemicals have 1 Toxicity Review assessment, etc.

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File Download Notes: The following files are offered in the DownLoad table below:

Log File (PDF) provides SDF data file version history and summary information (field, chemical counts, etc.), and a description of procedures and quality assurance checks used in SDF file creation;
Field Definition File (PDF or MS Word doc file) provides field definitions and essential documentation, and should be downloaded with and accompany any use of the DSSTox SDF file;
Structure Data File (SDF) is the main DSSTox product, providing the complete inventory of chemical structures, DSSTox Standard Chemical Fields, and all Source-specific data fields [Note: the structure field is blank for all records containing mixtures or undefined substances];
Data Table MS Excel (MS Office 2003) file contains the full SDF data contents in spreadsheet table form, minus the chemical structure field [file created with CambridgeSoft ChemFinder plug-in to MS Excel 2003];
Structures Table (PDF) file contains a tiled format graphical view of all chemical structures contained in the SDF file, annotated with TestSubstance_CASRN and truncated TestSubstance_ChemicalName field entries for the tested form of the chemical [file created with ACD ChemFolder, ver. 10.01, ACD Labs].

You will need Adobe Acrobat Reader, available as a free download, to view the Adobe PDF files on this page. See EPA's PDF page to learn more about PDF, and for a link to the free Acrobat Reader.
Zip files may be decompressed using a utility such as JZip. Exit EPA Disclaimer

File Types   Description File Size Format

Documentation Files

Log File  
40KB
pdf document icon
Field Definition File  
75KB
pdf document icon
   
204KB
ms word document icon
Data Files: IRISTR
SDF Structure Data File  
*.zip
1.1 MB
Included in Zip file.
• Data Table
(no structures)
  Included in Zip file.
• Structures Table   pdf document icon
file error report graphic link to submit error report form    

These files constitute the main DSSTox products. DSSTox Documentation Files use standard templates, and DSSTox Structure Data Files and DSSTox File Names adhere to strict formatting standards and conventions. For additional information, see More on DSSTox Standard Chemical Fields, Known Problems & Fixes, Chemical Information Quality Review Procedures, and How to Use DSSTox Files.

Quick & Easy File Downloads: FTP Download

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Acknowledgements: The original DSSTox SDF file for the IRISSI database were created by Maritja Wolf (Lockheed Martin, Contractor for EPA) and Ann Richard (EPA) with programming assistance from Jamie Burch (NC State Univ., EPA COOP Student Trainee). Karen Hammerstrom (EPA IRIS Group) facilitated interactions within the EPA IRIS Group in supporting this effort. We particularly are grateful to Gillian Backus of the IRIS Group for substantial input and assistance in reviewing of all the IRISTR documentation files. We additionally thank Woodrow Setzer (EPA), and Nina Wang (EPA) for helpful advice and comments in the review of the IRISTR documentation files.


DSSTox Citation: G.S. Backus, M.A. Wolf, J. Burch, and A.M. Richard (2008) DSSTox EPA Integrated Risk Information System (IRIS) Toxicity Review Data: SDF File and Documentation, Updated version: IRISTR_v1b_544_15Feb2008, www.epa.gov/ncct/dsstox/sdf_iristr.html


Disclaimer:
Every effort is made to ensure that DSSTox SDF files and associated documentation are error-free, but neither the DSSTox Source collaborators nor the EPA DSSTox project team make guarantees of accuracy, nor are any of these persons to be held liable for any subsequent use of these public data. The contents of this webpage and supporting documents have been subjected to review by the EPA National Center for Computational Toxicology and approved for publication. Approval does not signify that the contents reflect the views of the Agency, nor does mention of trade names or commercial products constitute endorsement or recommendation for use.

EPA/600/C-06/010

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