EPA/NCCT: Distributed Structure-Searchable Toxicity (DSSTox): SDF Download Page/IMMTOX	Page 1 of 3
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SDF Download Page:

IRISSI: EPA Integrated Risk Information System (IRIS)
Structure-Index Locator File
** New DSSTox Structure-Index Locator File 10Apr2006
Quick & Easy File Downloads: FTP Download Instructions
*	Description
<* Source Website
*	SDF Fields
«* SDF Content Summary
*	SDF Version History
SDF Download Table |Download|
* DSSTox Citation
<* Disclaimer
Description: 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. The IRIS Source
website contains a chemical substance index linking to "Quick View" (abbreviated content) or "Full
IRIS Summary Documents" for over 540 chemical substances. The DSSTox IRISSI Structure-
Index Locator File indexes both the chemical substance listing of the website, but includes the
corresponding URLs for the Quick View abbreviated summaries for all listed substances allowing
users to link directly to these abbreviated data pages (WebsiteURL).
Maintenance of the DSSTox IRISSI 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 IRISSI SDF. Inclusion
of the IRISSI structure-index content in the DSSTox Master Structure-Index File will expand the
reach of users to this IRIS content. In addition, deposition of the DSSTox IRISSI SDF into
PubChem under the "EPA DSSTox" [sourcename] will enable broad structure and analog-
searching capabilities and location of IRIS data records (through the Website URL explicit links)
both across the entire DSSTox data inventory, and across the very large bioassay data inventory
maintained within PubChem. Future enhancements of IRISSI could include explicit incorporation of
summary data values from IRIS Summary Documents on the IRIS Source Website into DSSTox
SDF data fields for enhanced relational searching capabilities. See EPA Activities for a more
complete listing of DSSTox - EPA program activities & collaborations.
Source Website: http://www.epa.gov/iris/
IRISSI SDF Fields (18 total)
http://www.epa.gov/ncct/dsstox/sdf irissi.html
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EPA/NCCT: Distributed Structure-Searchable Toxicity (DSSTox): SDF Download Page/IMMTOX	Page 2 of 3
DSSTox Standard Chemical Fields (17)
Website URL (field contains chemical-specific "Quick View Summary Data" links)
(sample URL for DSSTox record #1)
http://cfpub.epa.gov/iris/quickview.cfm7substance nmbr=0442
IRISSI SDF Content Summary -10 April2006
IRISSI SDF Content
Totals_v1a
# Records
544
DSSTox Standard Chemical
Fields
17
IRISSI Source Fields
1
Total # Fields
18
Chemical Content
Counts_v1a
STRUCTURE ChemicalTvpe:

defined organic
465
inorganic
57
organometallic
17
no structure
5
STRUCTURE TestedForm

DefinedOrganic:
parent
449
complex
2
salt
4
salt complex
0
TestSubstance Description:

single chemical compound
493
defined mixture or formulation
24
undefined mixture
4
macromolecule
0
unspecified or multiple forms
23
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SDF Version History: An initial list of IRISSI chemical names and CASRN was extracted from
the chemical listing provided on the IRIS Source Website. Based initially on CASRN matching,
DSSTox Standard Chemical Fields were populated first from the existing DSSTox Master File
content, with remaining chemical information populated from a variety of commercial and public
resources (see Chemical Information Quality Review Procedures) and all CASRN and chemical
names reconciled. A Python script was written to automatically extract the list of chemical-specific
URL addresses for "Quick View Summaries" from the IRIS html chemical listing page.
File Download and View Notes: Provided below, in addition to the main SDF file (see More
on SDF). are: a downloadable MS Excel (MS Office 2003) file containing the full SDF data contents
in table form, minus the chemical structure field [file created with CambridgeSoft ChemFinder plug-
in to MS Excel 2003]; and a PDF tiling view of all chemical structures contained in the SDF,
http://www.epa.gov/ncct/dsstox/sdf irissi.html
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EPA/NCCT: Distributed Structure-Searchable Toxicity (DSSTox): SDF Download Page/IMMTOX
Page 3 of 3
annotated with TestSubstance CASRN and truncated TestSubstanceChemicalName field
entries for the tested form of the chemical [file created with ACD ChemFolder, ver. 8.0, ACD Labs],
The files contained in the following download table constitute the main DSSTox products. DSSTox
Structure Data Files and DSSTox File Names adhere to strict formatting standards and
conventions. For more information, see More on DSSTox Standard Chemical Fields. Known
Problems & Fixes, Chemical Information Quality Review Procedures, and How to Use DSSTox
Files.
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 WinZip. exit pisciaiifiiFl
File Types
Description
File Size Format
Data Files: IRISSI
SDF Structure
Data File
•	Data Table
(no structures)
•	Structures Table
IRISSI via 544 10Apr2006.sdf
IRISSI via 544 10Apr2006 nostructures.xls
IRISSI via 544 10Apr2006 structures.pdf(PDF,
11pp., 1.1MB)
*.zip
513KB
H
f-
File Error Re|K>it
Quick & Easy File Downloads: FTP Download
DSSTox Citation: M.A. Wolf, J. Burch, and A.M. Richard (2006) DSSTox EPA Integrated Risk
Information System Structure-Index Locator File: SDF File and Documentation, Launch version
IRISSI_v1a_544_10Apr2006, www.epa.gov/nheerl/dsstox/
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.
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Last updated on Monday, July 17th, 2006
URL: http://www.epa.gov/ncct/dsstox/sdf_irissi.html
http://www.epa.gov/ncct/dsstox/sdf irissi.html
9/18/2006

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