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Evaluation of Quantitative Structure Use Relationship (QSUR) Models with Industry-Reported Data (APCRA Talk)
Citation:
Isaacs, K., A. Ahrens, AND K. Phillips. Evaluation of Quantitative Structure Use Relationship (QSUR) Models with Industry-Reported Data (APCRA Talk). APCRA, Research Triangle Park, NC, October 09 - 10, 2019. https://doi.org/10.23645/epacomptox.22528861
Impact/Purpose:
These slides present a case study evaluation of high-throughput functional use model predictions with information from Health Canada, EPA, and ECHA regulatory reporting.
Description:
New approach methodologies (NAM) for assessing chemical hazard are now established, and are being evaluated for inclusion in regulatory decision-making strategies. However, to implement true risk-based decision-making, analogous methods for assessing exposure potential are needed to provide real-world context to high-throughput (HT) hazard data. Under EPA’s ExpoCast project, HT in silico exposure NAMs have been developed for predicting relevant data (e.g., chemical use and release, environmental and biological concentrations, toxicokinetic parameters, and ultimately exposures) in support of risk-based decision making. In this study, predictions from quantitative structure use relationship (QSUR) models are compared to industry reported data from Canada's Chemicals Management Plan (CMP), ECHA's Plastics Initiative, and EPA's Chemical Data Reporting. The models performed well for chemicals within the domain of the QSURs, but many industrial chemicals were outside the model domains, indicating a need to incorporate such chemicals in future model training sets.
URLs/Downloads:
DOI: Evaluation of Quantitative Structure Use Relationship (QSUR) Models with Industry-Reported Data (APCRA Talk)
APCRA4_QSAR_EVAL_10082019.PDF (PDF, NA pp, 4223.205 KB, about PDF)