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HPVCSI: EPA High Production Volume (HPV) Challenge Program
Structure-Index File

** Version 2c DSSTox Structure-Index File, updated 15 February 2008
bullet Additional QA
Includes new InChIKey Standard Chemical Field


Quick & Easy File Downloads: FTP Download Instructions

blue bullet graphic Description
blue bullet graphic Source Website & Contact
blue bullet graphic SDF Fields
blue bullet graphic SDF Content Summary
blue bullet graphic Version 2c Update

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 text was taken from EPA's High Production Volume Challenge Program website:

"Under the High Production Volume (HPV) Challenge Program, companies are 'challenged' to make health and environmental effects data publicly available on chemicals produced or imported in the United States in the greatest quantities. HPV chemicals are classified as those chemicals produced or imported in the United States in quantities of 1 million pounds or more per year. As of June 2007, companies have sponsored more than 2,200 HPV chemicals, with approximately 1,400 chemicals sponsored directly through the HPV Challenge Program and over 860 chemicals sponsored indirectly through international efforts."

The DSSTox HPVCSI Structure-Index File consolidates three historical EPA HPV Chemical Lists associated with multiple public notices of the HPV voluntary chemical adoption program. HPVCSI contains the full complement of DSSTox Standard Chemical Fields as well as URL links to the three historical chemical listings (1990, 1994, Additional) posted on the EPA HPV Challenge Program Website. Not all chemicals in these lists have undergone testing, are slated for testing, or will have corresponding data in EPA's on-line HPV Information System (HPV-IS). Indicators of testing status are provided on the HPVCSI Source website and 4 fields capturing these indices are included in the DSSTox HPVCSI data file. For instance, those chemicals identified on the European HPV list or as close analogs of another HPV chemical for which test data will be available may not be included. In addition, HPV status can change depending on changes in reported production volumes, with substances migrating on and off the historical and current HPV listing.

Toxicity data collected through the HPV Challenge Program are being incorporated into the EPA's on-line HPV-IS, which is a publicly available, relational, searchable data warehouse. Currently data is available in the HPV-IS for approximately one third of the HPVCSI inventory, with a small number of compounds in the HPV-IS (less than 30) not listed in the historical HPVCSI inventory. Since the HPVCSI inventory is static and does not fully cover the content of the HPV-IS, a new DSSTox file (HPVISD) has been created to cover the HPV Information System Data inventory more precisely, and to include the corresponding chemical data page URLs for the HPV-IS system. This file will also allow for local structure searching through the HPV-IS inventory through the recently launched DSSTox Structure-Browser.

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Source Websites: EPA's High Production Volume (HPV) Challenge Program website http://www.epa.gov/hpv/.

Source Contact: General contact information for the HPV Challenge Program: (202) 564-4770

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HPVCSI SDF Fields (25 total):

DSSTox Standard Chemical Fields (19) * STRUCTURE_InChIKey field added in v2c

HPV_Indicator
HPV_Chemical_Sponsorship_Status
HPV_TestPlan_Chemical
HPV_TestPlan_ChemicalCategory
Note_HPVCSI
HPVProgram_ChemicalList_URL (3 possible URL entries):

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

 

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HPVCSI SDF Content Summary - 15 February 2008

HPVCSI SDF Content
Totals_v1a Totals_v2a Totals_v2b Totals_v2c
# Records
3548
3548
3548
3548
DSSTox Standard Chemical Fields
17
18
18
19
HPVCSI Source Fields
1
6
6
6
Total # Fields
18
24
24
25
Chemical Content
Counts_v1a Counts_v2a Counts_v2b Counts_v2c
       
defined organic
2209
2209
2223
2226
inorganic
73
73
73
73
organometallic
181
181
181
181
no structure
1085
1085
1071
1068
STRUCTURE_TestedForm_
DefinedOrganic
:
       
parent
1911
1911
1921
1924
complex
61
64
63
63
salt
235
236
237
237
salt complex
2
2
2
2
TestSubstance_Description:
single chemical compound
2008
1991
1991
1991
defined mixture or formulation
422
* (NA)
* (NA)
* (NA)
undefined mixture
1087
* (NA)
* (NA)
* (NA)
macromolecule
28
42
42
42
unspecified or multiple forms
3
0
0
0
mixture or formulation
* (NA)
1515
1515
1518

* (NA) = field entry not applicable for DSSTox file version indicated

Note: HPVCSI contains a large percentage (43%) of mixtures and macromolecules compared to other DSSTox Structure Data Files. Where possible, we provide some description of the substance in the ChemicalNote field. In addition, for nearly a third of the substances classified as mixtures and macromolecules (1515-1071=444), HPVCSI incorporates a single representative STRUCTURE based on DSSTox expert review . This structure information is provided not as definitive characterization, but to allow the HPVCSI record to be "located" by a structure search.

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Version 2b Update:
Previously, in HPVCSI_v2a, URLs for chemical substance-specific toxicity test data pages in the EPA HPV Information System (HPV-IS) were included for approximately one third of the HPVCSI inventory. However, since the historical HPVCSI file is static and does not fully cover the content of the HPV-IS, a new DSSTox file has been created to cover the HPV Information System Data (HPVISD) inventory more precisely, and to include the corresponding chemical data page URLs for the HPV-IS system. As a result, these chemical-specific data page URLs have been removed in this v2b update of HPVCSI.

In addition, with the availability of more detailed description of chemical mixture substance records in the published HPV-IS Robust Summaries, 14 new structures have been added and 23 modified in HPVCSI_v2b.

Version 2c Update: HPVCSI_v2c includes minor structure changes/modifications and the new STRUCTURE_InChIKey field (25 character abbreviated InChI for use in structure-indexing applications) added as a DSSTox Standard Chemical Field to all DSSTox files.

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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: HPVCSI
Log File  
40KB
pdf document icon
Field Definition File  
28KB
pdf document icon
   
73KB
ms word document icon
Data Files: HPVCSI
SDF Structure Data File  
*.zip
6.0 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. 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 of the HPV Challenge Program Lists was created by Jamie Burch (EPA/NC Central Univ Student COOP), with an initial SDF kindly provided by Jay Tunkel (Syracuse Research Corp) at the start of HPVCSI construction. All subsequent QA review, field additions, and structure modifications to HPVCSI_v1 and later were carried out by Maritja Wolf (Lockheed Martin, Contractor for EPA).

DSSTox Citation:
Wolf, M.A., J. Burch, M. Martin, and A.M. Richard (2008) DSSTox EPA High Production Volume Challenge Program Structure-Index Locator File: SDF File and Documentation, Updated version: HPVCSI_v2c_3548_15Feb2008, www.epa.gov/ncct/dsstox/sdf_hpvcsi.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-06/009

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