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Quantitative Structure Use Relationships (QSURs) Technical Summit Highlights
Citation:
Egeghy, P., A. Ahrens, J. Arnot, R. Becker, M. Bonnelll, S. Collins, P. DeLeo, M. Embry, T. Gouin, K. Isaacs, E. Jensen, AND R. Zaleski. Quantitative Structure Use Relationships (QSURs) Technical Summit Highlights. ISES, Chicago, IL, August 27 - 31, 2023. https://doi.org/10.23645/epacomptox.24034035
Impact/Purpose:
N/A
Description:
The Quantitative Structure Use Relationship (QSUR) Summit, held on November 2–4, 2022, focused on advancing the development, refinement, and use of QSURs to support chemical substance prioritization and risk assessment and mitigation. QSURs utilize chemical structures to predict the function of a chemical within a formulated product or an industrial process. This presumed function can then be used to develop chemical use categories or other information necessary to refine exposure assessments, such as estimating weight fractions within a given formulated product or releases into the environment from chemical or product manufacturing and use. The invited expert meeting was attended by 38 scientists from Canada, Finland, France, the UK, and the USA, representing government, industry, and academia, with expertise in exposure science, chemical engineering, risk assessment, formulation chemistry, and machine learning. Workshop discussions emphasized the importance of data collection and sharing and quantification of estimates. Key challenges were identified, and collaborative approaches to address those challenges were put forward. These included ideas to aggregate information while protecting proprietary product composition and other confidential business information, and potential opportunities for sectors to provide frame formulations for products with industrial uses. Discussions also led to proposals for a wide range of applications beyond exposure and risk modeling, including sustainable formulation discovery. In addition, discussions continue to construct, conduct, and circulate case studies tied to various specific problem formulations in which QSURs supply or derive information on chemical functions, concentrations, and exposures.
URLs/Downloads:
DOI: Quantitative Structure Use Relationships (QSURs) Technical Summit Highlights
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