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Developing a list of per- and polyfluoroalkyl (PFAS) chemicals from public domain databases (QSAR 2021)
Citation:
Williams, A., C. Lowe, Chris Grulke, G. Patlewicz, AND A. Richard. Developing a list of per- and polyfluoroalkyl (PFAS) chemicals from public domain databases (QSAR 2021). QSAR 2021 International Workshop on QSAR in Environmental and Health Sciences, Virtual, NC, June 07 - 10, 2021. https://doi.org/10.23645/epacomptox.15075243
Impact/Purpose:
Presentation to the QSAR 2021 International Workshop on QSAR in Environmental and Health Sciences June 2021. Mapping of chemical lists to the chemistry content in DSSTox, which serves as the chemical gateway to ORD data, is a necessary step towards integrating EPA chemical data resources and accessing the full range of capabilities of the CompTox Chemicals Dashboard.¿ Chemical list curation, in turn, is a highly controlled process involving the application of automated cheminformatics tools and workflows coupled with expert manual review to ensure unique and accurate chemical identifier and structure mappings, both within the list, and in relation to list¿associated data. Chemical list curation is a fundamental activity that underpins a wide range of ORD research programs and requires coordination and focused support to address program office partner needs. 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 man-made chemicals that have been used in a variety of industries around the globe. These chemicals persist in the environment and the human body and there is evidence that exposure to certain PFAS chemicals can lead to adverse health effects, including reproductive and developmental, liver and kidney, and immunological effects in laboratory animals. The aggregation and curation of a list of PFAS chemicals sourced from literature data, public databases and our own laboratory studies has been undertaken. During the assembly of the list, a wide range of data have been assembled, including toxicity data, physicochemical and fate and transport properties, reference mass spectra, and external identifiers allowing for mapping to other online databases. Where structures can be assigned, the effort has been bounded by a definitive substructure element (RCF2CFR'R", where R cannot be H) that is being used as the basis of further expansion of a PFAS structure list. Certain PFAS chemicals that cannot be represented by a unique structure can be represented with ambiguous structure forms, so-called Markush structures, as well as mapped to building block elements such as polymeric units. This presentation will provide an overview of the processes for data assembly and curation and provide representative examples of data quality issues. The overall master list of PFAS chemicals maps to a set of segregated lists supporting various research projects underway at the US-EPA as well as to specific regulatory lists. This abstract does not represent the EPA policy.
URLs/Downloads:
DOI: Developing a list of per- and polyfluoroalkyl (PFAS) chemicals from public domain databases (QSAR 2021)
QSAR2021_POSTER#243_PFAS_AWILLIAMS_V5.PDF (PDF, NA pp, 1111.129 KB, about PDF)