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Collection, Curation, and Quantitative Structure-Use Relationship (QSUR) Modeling of Flame Retardants and Organohalogenated Flame Retardants for Class-based Assessments (ISES 2021)
Citation:
Guider, C., C. Bevington, A. Williams, Nancy C. Baker, B. Meyer, M. Babich, AND K. Phillips. Collection, Curation, and Quantitative Structure-Use Relationship (QSUR) Modeling of Flame Retardants and Organohalogenated Flame Retardants for Class-based Assessments (ISES 2021). International Society for Exposure Science 2021 Annual Meeting, NA (Virtual), NC, August 30 - September 02, 2021. https://doi.org/10.23645/epacomptox.19005401
Impact/Purpose:
Poster presented at the International Society for Exposure Science (ISES) Annual Meeting August 2021. It describes efforts to collect and curate a universe of know flame retardant chemicals to aid in exposure assessments. In addition, work to predict if a chemical is a flame retardant is described.
Description:
To date, there have been many attempts made to compile comprehensive lists of flame retardants. However, this has proven challenging due to the heterogeneity of compounds that can be used as flame retardants coupled with changes in formulation chemistry over time. For example, legacy flame retardants may no longer appear on lists of flame retardants currently in use, but durable goods that contain these compounds may still reside in home and work environments for many people, thus leading to continued exposure. In addition, new chemicals that can be used as flame retardants are continually introduced into commerce. Here, efforts are described to carefully curate a list of all flame retardants and organohalogen flame retardants (OFR) to-date from open data sources of both academic literature and international regulatory agencies. While this list of flame retardants attempts to be universal, the authors do acknowledge it will not be exhaustive. For example, reporting rules in the U.S. and other countries allow manufacturers to take advantage of confidential business information, and thus prevent the public from knowing the name of a compound and/or that its intended function in products is a flame retardant. For this reason, compounds from this universe of flame retardants were used to construct refined quantitative structure-use relationship (QSUR) models which take a chemical structure as input and return the probability that a chemical will have a given functional use. A two-level hierarchical consensus classification model is constructed that first predicts if a compound is a flame retardant and second if it is an OFR. Using this refined QSUR, a case study is presented which assesses the ability of QSUR models to predict functional use as FRs and OFRs for the entire curated list and an independent evaluation data set. The purpose of the FR and OFR lists coupled with refined QSUR models are to assist regulatory bodies and other organizations who require characterization of chemical uses in order to scope their chemical hazard, potential exposure, or risk assessments.
URLs/Downloads:
DOI: Collection, Curation, and Quantitative Structure-Use Relationship (QSUR) Modeling of Flame Retardants and Organohalogenated Flame Retardants for Class-based Assessments (ISES 2021)
ISES2021_FR_OFR_QSUR_POSTER_1PT0.PDF (PDF, NA pp, 971.422 KB, about PDF)