CompTox Dashboard

December 19, 2016

CompTox Dashboard goes 'live' at the ACS 2016 Fall Meeting

At the Fall ACS meeting in Philadelphia, the EPA demonstrated the newly developed CompTox Dashboard. CompTox was designed as a searchable database for the more than 720,000 chemicals for which data exists. 

Version 1 of the CompTox Dashboard went live at the ACS Philadelphia meeting on Monday, August 22, 2016, providing access to over 720,000 chemical structures, a path into the ToxCast bioassay screening data from the National Center for Computational Toxicology, and a link hub to many other EPA and public sites.

Further information on this useful tool can be found at

Excerpt from the EPA's "About" Page"

The interactive Chemical Safety for Sustainability CompTox Dashboard (the iCSS CompTox Dashboard) is a part of a suite of databases and web applications developed by the US Environmental Protection Agency's Chemical Safety for Sustainability Research Program. These databases and apps support EPA's computational toxicology research efforts to develop innovative methods to change how chemicals are currently evaluated for potential health risks. EPA researchers integrate advances in biology, biotechnology, chemistry, and computer science to identify important biological processes that may be disrupted by the chemicals. The combined information helps prioritize chemicals based on potential health risks. Using computational toxicology research methods, thousands of chemicals can be evaluated for potential risk at small cost in a very short amount of time.

The iCSS CompTox Dashboard is the public chemistry resource for these computational toxicology research efforts and it supports improved predictive toxicology. It provides access to data associated with over 700,000 chemicals. A distinguishing feature of the CompTox Dashboard is the mapping of curated physicochemical property data associated with chemical substances to their corresponding chemical structures. The chemical dashboard is searchable by various chemical identifiers including CAS Registry Numbers, systematic and common names, and InChIKeys. Millions of predicted physchem properties developed using machine-learning approaches modeling highly curated datasets are also mapped to chemicals within the dashboard.

The data in the dashboard are of varying quality with the highest quality data being assembled by the DSSTox Program. The majority of the chemical structures within the database have been compiled from public sources, such as PubChem, and have varying levels of reliability and accuracy. Links to over twenty external resources are provided. These include other dashboard apps developed by EPA and other agency, interagency and public databases containing data of interest to environmental chemists. It also integrates chemistry linkages across other EPA dashboards and chemistry resources such as ACToR, ToxCastEDSP21 and CPCat. Expansion, curation and validation of the content is ongoing.

The iCSS CompTox Dashboard also takes advantage of a number of Open Source widgets and tools. These include the developers of the JSMol 3D display widget and the PubChem widgets for Bioactivities, Articles and Patents, and we are grateful to these developers for their contributions. Should you use the iCSS CompTox Dashboard to source information and data of value please cite the app using the URL For a particular chemical, the specific citation can be obtained on the page under the Citation tab.

To discuss this topic further, contact:

Dr. Paul Reibach
+1 508-295-2550

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