720 Thousand Chemicals – Chemistry Dashboard

Chemistry Dashboard – 720 Thousand Chemicals

Beta test of a Google-like search interface by the United States Environmental Protection Agency on chemical data.

Search results return “Intrisic Properties,” “Structural Identifiers,” and a “Citation” for your search to the right of a molecular diagram of the object of your search.

A series of tabs run across the page offering, “Chemical Properties,” “External Links,” “Synonyms,” “PubChem Biological Activities,” “PubChem Articles,” “PubChem Patents,” and “Comments.”

And Advanced Search option is offered as well. (Think of it as identifying a subject by its properties.)

The about page has this description with additional links and a pointer to a feedback form for comments:

The interactive Chemical Safety for Sustainability Chemistry Dashboard (the iCSS chemistry 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 chemistry 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 chemistry 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, ToxCast, EDSP21 and CPCat. Expansion, curation and validation of the content is ongoing.

The iCSS Chemistry 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 Chemistry Dashboard to source information and data of value please cite the app using the URL http://comptox.epa.gov/dashboard. For a particular chemical, the specific citation can be obtained on the page under the Citation tab.

An excellent example of how curation of a data resources and linking it to other data resources is a general benefit to everyone.

I first saw this in a tweet by ChemConnector.

Comments are closed.