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Chemistry data delivery from the US-EPA to support environmental chemistry (SETAC 2023)
Citation:
Williams, A., G. Janesch, E. Carr, A. Edelman-Munoz, C. Ramsland, N. Charest, A. Rashid, V. Tkachenko, AND T. Martin. Chemistry data delivery from the US-EPA to support environmental chemistry (SETAC 2023). SETAC, Louisville, KY, November 12 - 16, 2023. https://doi.org/10.23645/epacomptox.24794529
Impact/Purpose:
N/A
Description:
In recent years, the growth of scientific data and the increasing need for data sharing and collaboration in the field of environmental chemistry has led to the creation of various software and databases that facilitate research and development into the safety and toxicity of chemicals. The US-EPA Center for Computational Toxicology and Exposure has been developing software and databases that serve the chemistry community for many years. This presentation will focus on several web-based software applications which have been developed at the US-EPA and made available to the community. While the primary software application from the Center is the CompTox Chemicals Dashboard almost a dozen proof-of-concept applications have been built serving various capabilities. The publicly accessible Cheminformatics Modules (https://www.epa.gov/chemical-research/cheminformatics) provides access to six individual modules to allow for hazard comparison for sets of chemicals, structure-substructure-similarity searching, structure alerts and batch QSAR prediction of both physicochemical and toxicity endpoints. A number of other applications in development include a chemical transformations database and a database of analytical methods and open mass spectral data. Each of these depends on the underlying DSSTox chemicals database, a rich source of chemistry data for over 1.2 million chemical substances. We will provide an overview of all tools in development and the integrated nature of the applications based on the underlying chemistry data. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.
URLs/Downloads:
DOI: Chemistry data delivery from the US-EPA to support environmental chemistry (SETAC 2023)
PRESENTATION.PDF (PDF, NA pp, 4476.017 KB, about PDF)