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Cheminformatics approaches supporting UVCB chemical representation in the US-EPA CompTox Chemicals Dashboard
Citation:
Williams, A., G. Sinclair, I. Thillainadarajah, B. Meyer, V. Samano, AND A. Richard. Cheminformatics approaches supporting UVCB chemical representation in the US-EPA CompTox Chemicals Dashboard. Fall ACS, Chicago, IL, August 21 - 25, 2022. https://doi.org/10.23645/epacomptox.20497017
Impact/Purpose:
The US-EPA Center for Computational Toxicology and Exposure (CCTE) has been generating data and building software applications and web-based chemistry databases for over a decade. To support our efforts to develop new approaches to prioritize chemicals based on potential human health risks, we aggregate and curate data streams of various types to support prediction models. DSSTox currently stands as the most comprehensive registry of chemical substances available in ORD. However, due to the complexity of description required to document UVCBs and nanomaterials, these have been registered in the most generic way by embedding the key attributes into free-text descriptions. Product encompasses conceptualization and development of new methods for representing mixtures and complex substances, such as UVCBs, nanomaterials, and environmental samples, as well as designing the means to support locally managed curation needs. UVCB chemicals (including polymers, mixtures, and isomer groups) are not only an important component of EPA chemical lists (e.g. TSCA, Pesticide Inerts), but many other research areas could benefit from standardized structure-linked representations of UVCB substances. The results of these efforts will be of direct benefit to program and regional offices as well as the greater scientific community.
Description:
The Center for Computational Toxicology and Exposure (CCTE) at the US Environmental Protection Agency (EPA) has assembled data for ~900,000 chemicals and made these data available to the community via the CompTox Chemicals Dashboard. This includes high-throughput in vitro screening data, legacy in vivo animal data, and functional use data, exposure models and chemical databases with associated properties. The data include 10s of thousands of substances deemed to be from the class of chemicals known as “UVCBs”: Unknown or Variable Composition, Complex reaction products and Biological materials. This talk will provide an overview of our efforts to manage UVCB substances in our underlying cheminformatics tools, specifically our chemical registration system. We will discuss our efforts to curate chemicals from various UVCB classes and our utilization of Markush representations and enumeration approaches to provide mappings between UVCBs and their related structural representation. Structural representation of UVCB classes can help in profiling these complex chemicals, for example in physicochemical parameter ranges, and these data can potential be of value in supporting hazard and risk assessment. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.
URLs/Downloads:
DOI: Cheminformatics approaches supporting UVCB chemical representation in the US-EPA CompTox Chemicals Dashboard
NOMENCLATURE_AND_UVCB_CHEMICALS_08_14_2022_V2.PDF (PDF, NA pp, 3961.708 KB, about PDF)