Computational Toxicology Research Program
More on Structure Data File Types
There are three types of published DSSTox Structure Data Files offered for download in SDF format. All contain DSSTox Standard Chemical Fields and some contain additional possible data or data referencing content. The three file types are described in greater detail on this page.
Database Files are the most complete type of DSSTox Structure Data File (More on SDF) containing the full complement of DSSTox Standard Chemical Fields, as well as content-appropriate Standard Toxicity Fields and NAMEID Source-Specific Fields. Depending on the nature of this NAMEID content, Source-Specific Fields may include experimental or calculated properties or toxicity data, URL links to on-line resources, either chemical-specific or database specific, and study reference information. Database File content is further designed and organized to facilitate structure-activity modeling and relational searching. These files are accompanied by an SDF Download Page providing description and a full complement of DSSTox documentation files, including a corresponding Field Definition File and Log File. Examples of Database Files are listed on the DSSTox Structure Data Files index page and include CPDBAS and EPAFHM.
A Structure-Index Locator File is a DSSTox Structure Data File (More on SDF) containing the full complement of DSSTox Standard Chemical Fields and one or more fields with URL links to chemical-specific data pages hosted by a NAMEID Source website on the Internet; i.e. a Structure-Index File with links to "locate" external chemically indexed data. An example is NTPBSI, which includes a URL to the National Toxicology Program (NTP) chemical-specific data index page for each chemical record and, in addition, 4 indicator fields corresponding to the presence or absence of additional data pages for the 4 possible NTP toxicity study areas (where 1=test data available, 0=no test data available). These files are accompanied by an SDF Download Page that provides an abbreviated structure data file description, lists NAMEID-specific fields, and provides DSSTox SD file summary counts and version tracking. Since a SI Locator FIle primarily consists of DSSTox Standard Chemical Field content, no additional documentation files (Field Definition File or Log File) are provided, instead relying on the Source website to provide more complete description of the data content of the website for which URL links are provided. Given that data content exists on the Source website in some form, some files additionally incorporate these data in a more formal way into a DSSTox SDF to create a DSSTox Database File.
Structure-Index Files are the most abbreviated type of DSSTox Structure Data File (More on SDF) containing the full set of DSSTox Standard Chemical Fields but no chemical-specific Source data content or URLs referencing to such content off-site. The intention of these files is to provide a companion structure file, i.e. structure-index, to a list of chemicals provided on the Internet. A Source website URL or minimal information pertaining to the chemical in the Source list (e.g., additional referencing or indexing, date of entry, or regulation status) may be provided, if available. Structure-Index Files typically represent chemical lists pertaining to various regulatory and environmental chemical interests. An example is NTPHTS, which includes a list of chemicals undergoing testing in the NTP High-Throughput Screening Program. Structure-Index Files, like Structure-Index Locator Files, are accompanied by an SDF Download Page that provides an abbreviated structure data file description, lists NAMEID-specific indexing fields, and provides DSSTox SD file summary counts and version tracking. Since an SI FIle primarily consists of DSSTox Standard Chemical Field content, no additional documentation files (Field Definition File or Log File) are provided
In addition, the structure-index content of all DSSTox Structure-Data Files, both published and in-development, are consolidated into a central DSSTox Master Structure-Index file. This file serves as the central indexing and information management resource spanning all DSSTox SD Files.