Citation:

Zaleski, R., A. Ahrens, J. Arnot, R. Becker, M. Bonnelll, S. Collins, P. DeLeo, P. Egeghy, M. Embry, T. Gouin, K. Isaacs, AND E. Jensen. Quantitative Structure Use Relationships: Highlights from a technical summit meeting. REGULATORY TOXICOLOGY AND PHARMACOLOGY. Elsevier Science Ltd, New York, NY, 145:105516, (2023). https://doi.org/10.1016/j.yrtph.2023.105516

Impact/Purpose:

An expert panel convened to advance the development, refinement, and use of Quantitative Structure Use Relationships (QSURs) to support chemical substance prioritization, risk assessment, and exposure mitigation identified several key areas for QSUR refinement, including model domain expansion, consideration of multifunction substances, and expansion of QSUR libraries linked to exposure models

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. The invited expert meeting was attended by 38 scientists from Canada, Finland, France, the UK, and the USA, representing government, business, and academia, with expertise in exposure science, chemical engineering, risk assessment, formulation chemistry, and machine learning. Workshop discussions emphasized the importance of collection and sharing of data and quantification of relative chemical quantities to progress QSUR development. Participants proposed collaborative approaches to address key challenges, including mechanisms for aggregating information while still protecting proprietary product composition and other confidential business information. Discussions also led to proposals for 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.

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