Recently we published a paper with a collaborator, Emma Schymanski from Eawag, regarding "Open Science for Identifying “Known Unknown” Chemicals". We are seeing our data, dashboard and developing services as very important to this effort. Read the paper here ".
Recently we published a paper regarding Identifying known unknowns using the US EPA’s CompTox Chemistry Dashboard ", Analytical and Bioanalytical Chemistry, March 2017, Volume 409, Issue 7, pp 1729–1735. A movie explaining the paper in full animated detail has been put on YouTube. Enjoy the movie interlude here.
The dashboard is now searchable for users of iScienceSearch, an internet search engine for chemists and biologists. iScienceSearch is a federated search service that retrieves chemical compound information from a wide variety of databases. Try out the online application here.
New data tabs have been added the dashboard to expose the following types of data: 1) Toxicity values data aggregated from various public resources and EPA agency resources 2) Chemical weight fractions in products and functional uses of chemicals 3) Similar molecules using a Tanimoto search The OPERA prediction models have been regenerated following the addition of new data. The largest impact is to logP prediction and melting point prediction. The model reports have also been updated to include additional nearest neighbors where possible. A new list functionality to gain direct access to the Toxcast, Tox21 and our Chemical Collection Screening Inventory has been made available
A new CompTox Mobile application has been released that puts the content associated with the dashboard onto an iPad or iPhone in your hand. The data are searchable by name, by CAS Number and link through directly to the dashboard pages. Also included is the ability to search by mass and predicted NMR shifts. The link to the iTunes download page is here: https://itunes.apple.com/us/app/comptox-mobile/id1179517689?ls=1&mt=8
The initial release of the Chemistry Dashboard provided support ONLY for chemical compounds with explicit representations of chemical compounds, i.e. having a distinct molecular structure that could be used to generate an InChIKey. For EPA this was a fairly rigid constraint as we deal with "UVCBs" a lot: Chemical Substances of Unknown or Variable Composition, Complex Reaction Products and Biological Materials. These materials are very common in commerce and do not have strict representations as they are often complex undefined mixtures. We have introduced support for such materials in the latest release with an example shown here, https://comptox.epa.gov/dashboard/DTXSID5029055, for branched 4-nonylphenols. Notice that, where possible, we show related chemicals also,
If you are reading this news posting then you are already on the new version of the CompTox Chemistry Dashboard, version 1.1. A number of new pieces of functionality have been added including 1) direct access to Wikipedia articles for thousands of compounds, 2) batch searching by identifiers and molecular formulae, 3) new predicted data, 4) integration to literature searching, 5) support of ambiguous substances without explicit chemical structures and 6) integration of the new PubChem widgets. We hope you enjoy the new update!
A new mobile app from Kirill Blinov, of Molecular Apps. has released a mobile app that has the chemical content from the CompTox Dashboard stored on your iPhone or iPad. Search on a mass and link through to the dashboard directly. Download the app here. Be sure to leave a recommendation if you like it.
The substance identifier for all chemical substances on the dashboard is known as the DTXSID. The DTXSID has now been accepted by Wikidata as a new substance identifier as identified at this page. It is intended to push the DTXSID identifier across all chemical wikidata pages in the near future. We appreciate the support of the wikidata community in ratifying the identifier.
ChemIDPlus is a part of the ToxNet data network from the National Institutes of Health. Over 150,000 of the chemicals inside the ChemIDPlus database have been mapped to the CompTox Dashboard to faciliitate easier navigation between applications. We appreciate the opportunity to collaborate the ChemIDPlus team on this integration.
All chemical structures available via the CompTox Dashboard are now available via the European Bioinformatics Institute UNICHEM website. The data source page is available here . This provides a simple path to insert DTXSID links into databases to link to the CompTox dashboard.
All chemical structures available via the CompTox Dashboard have been deposited to PubChem as a collection that can be found as the DSSTox Collection . This deposition provides access to the CompTox Dashboard via mappings from PubChem as well as resulting in substance DTXSIDs moving to the semantic web via the PubChemRDF.
TORONTO--(BUSINESS WIRE)--ACD/Labs, a leading cheminformatics company, today announced that the U.S. Environmental Protection Agency's Interactive Chemical Safety for Sustainability (iCSS) Chemistry Dashboard, a publicly accessible web application that supports scientists' chemical research, is searchable through ACD/ChemSketch. The integration enables scientists to draw chemicals on their desktop and access high-quality chemical structures, physicochemical properties, and toxicity information via the EPA Chemistry Dashboard. More info at http://www.businesswire.com/news/home/20160823005389/en
Version 1 of the CompTox Dashboard went live at the ACS Philadelphia meeting on Monday August 22nd. 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.