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Assembly and curation of a list of per- and polyfluoroalkyl substances (PFAS) to support environmental science research.
Citation:
Williams, A., L. Gaines, C. Lowe, I. Thillainadarajah, B. Meyer, G. Patlewicz, AND A. Richard. Assembly and curation of a list of per- and polyfluoroalkyl substances (PFAS) to support environmental science research. Society of Toxicology, San Diego, CA, March 27 - 31, 2022. https://doi.org/10.23645/epacomptox.19358174
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:
Per- and polyfluoroalkyl substances (PFAS) are a group of fluorinated substances that have generated increased public attention due to their potential health hazard and widespread presence in the environment. An attempt to define PFAS and establish standard categories was established in Buck et al. 2011. Since then, various groups, including the Organization for Economic Co-operation and Development and U.S. Environmental Protection Agency, have defined PFAS differently to serve their respective needs. The U.S. EPA’s CompTox Chemicals Dashboard is a public resource providing access to predicted or experimental data for ~900,000 chemical substances, the majority with defined structures, and with data types including hazard, bioactivity, property, and exposure data. With the increased attention given to PFAS, efforts have been dedicated to the assembly and curation of thousands of PFAS substances into the DSSTox database underlying the Dashboard. A set of more than 30 PFAS lists spanning EPA and international regulatory interests, as well as lists pertaining to research activities and analytical methods, are currently delivered via the Dashboard. Depending on the definition of what is deemed to be a PFAS, approximately 6,000 to upwards of 38,000 compounds currently in the Dashboard could be considered PFAS. We have defined an inventory of over 10000 PFAS structures (PFASSTRUC) using a set of clearly defined structural filters that encompass current EPA programmatic interests. This list is serving as a benchmark for the community to apply cheminformatics approaches and better understand and survey the scope of PFAS chemistries of potential concern. Such resources can help support the PFAs community to better frame the PFAS problem and aid in the development of categorization approaches for PFAS, as well as support the reporting of relevant data for the agency. Abstract does not reflect EPA policy.
URLs/Downloads:
DOI: Assembly and curation of a list of per- and polyfluoroalkyl substances (PFAS) to support environmental science research.
POSTER_ PFAS CHEMICALS_LIST.PDF (PDF, NA pp, 1132.824 KB, about PDF)