Quantitative Structure Use Relationships: Highlights from a technical summit meeting.
Alternatives assessment
Chemical safety
Consumer products
Exposure assessment
Exposure models
Formulated products
High-throughput exposure assessment
Non-targeted analysis
Quantitative Structure Use Relationships (QSURs)
Risk assessment
Journal
Regulatory toxicology and pharmacology : RTP
ISSN: 1096-0295
Titre abrégé: Regul Toxicol Pharmacol
Pays: Netherlands
ID NLM: 8214983
Informations de publication
Date de publication:
Dec 2023
Dec 2023
Historique:
received:
18
09
2023
accepted:
11
10
2023
medline:
4
12
2023
pubmed:
15
10
2023
entrez:
14
10
2023
Statut:
ppublish
Résumé
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.
Identifiants
pubmed: 37838348
pii: S0273-2300(23)00184-8
doi: 10.1016/j.yrtph.2023.105516
pii:
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
105516Informations de copyright
Copyright © 2023. Published by Elsevier Inc.
Déclaration de conflit d'intérêts
Declaration of competing interest Some authors received ACC-LRI funding as described above. A number of authors participated in the workshop and in the preparation of the manuscript as a part of their regular research activities supported by their employers. US government representatives received no ACC funding for this initiative. The contents of this manuscript are solely the responsibility of the authors and do not necessarily reflect the views or policies of their employers.