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Computational Toxicology Research Program

Template Sample Files

The following templates and samples of documentation and data files are provided for use by potential Sources or others interested in authoring or submitting a database or structure-index file for DSSTox publication. The templates give general content guidelines for the three main types of DSSTox documentation files, whereas the sample data and documentation files (examples of current published files) provide specific content examples. These files or any other published DSSTox data or documentation files can be used freely to construct new databases. See also How to Publish a DSSTox Database.

For examples of varied specifications, depending on the type of data content, see any currently posted DSSTox Structure Data File and its associated documentation files.

Graphic showing sample views and locations of documentation and data files for each DSSTox database.

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.

DSSTox Documentation File Templates:
The following 3 files constitute the main DSSTox documentation required for each published DSSTox database. Although the detailed content of the 3 files will vary significantly for each database, the general format of the templates remains the same.
(Templates are MS Word.doc files)

blue bullet graphic SDF Download Page Template ms word document icon (33 KB)
blue bullet graphic Log File Template ms word document icon (57 KB)
blue bullet graphic Field Definition File Template ms word document icon (54 KB)

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DSSTox Sample Documentation & Data Files:
The following are samples of all the various types of DSSTox documentation and data files published in association with a DSSTox database. [Sample files are actual DSSTox files that may have been truncated or condensed.] For more information on the DSSTox naming convention for documentation and data files, see More on DSSTox File Names.

blue bullet graphic SDF Download Page

blue bullet graphic Log File

blue bullet graphic Field Definition File

blue bullet graphic DSSTox SDF File

blue bullet graphic Structures File

blue bullet graphic NoStructures File

 


SDF Download Page

This webpage represents the main informational page for each DSSTox database, providing a brief description of the database, along with the Source name(s) and contact, url (if available), main literature citation(s), and DSSTox database citation. Also on this page is a download table offering access to documentation and SDF data file(s) associated with this database. See e.g NCTRER.

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Log File

The first section summarizes the process used for creating the initial DSSTox SDF files, and the quality assurance checks and procedures employed. A table providing field and data counts offers summary overview of database file contents and chemical composition. The Log table documents all modifications and revisions to the database content or format, beginning with version v1a. A final table lists missing or uncertain information related to CAS numbers or structures in the database. View Sample Log File for EPAFHM ms word document icon (MS Word.doc, 3 pp., 64 KB)

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Field Definition File

This file provides essential documentation and should be downloaded with, and accompany any use of associated DSSTox SDF files. The file provides a complete tabular listing of all fields contained in the SDF database, along with each field's allowable values (i.e., entries), units, and definition. View Sample Field Definition File for CPDBAS ms word document icon (MS Word.doc, 10 pp., 143 KB)

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DSSTox SDF File

This is the primary DSSTox data file, adhering to standard SDF format (More on SDF) and capable of storing multiple chemical records, with each record capable of supporting a structure field and associated text and data fields. The main DSSTox SDF file reflects the full database content for all tested chemicals and substances. Additional DSSTox SDF files (such as the DOP file) may be available, but are for specialized use and are a subset or variation of the main SDF file. View sample PDF pdf document icon (PDF, 8 pp., 17 KB)

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Structures File

This PDF file provides a tiling view, graphical representation of all chemical structures represented in the DSSTox SDF file. A tiling view allows up to 50 structure images to be viewed per page; each structure is minimally annotated with DSSTox ID, chemical name, and CAS number. Structures are represented as 2D images. View sample PDF pdf document icon(PDF, 2 pp., 233 KB)

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NoStructures File

This MS Excel (.xls) data file provides a complete tabular/spreadsheet listing of all data and text field contents of the corresponding DSSTox SDF file, with the structure field not included. View sample xls file (MS Excel 2003 file) (32 KB)

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