Chemical Space Covered by Applicability Domains of Quantitative Structure-Property Relationships and Semiempirical Relationships in Chemical Assessments.

ABSTRACT: A significant number of chemicals registered in national and regional chemical inventories require assessments of their potential "hazard" concerns posed to humans and ecological receptors. This warrants knowledge of their partitioning and reactivity properties, which are often predicted by quantitative structure-property relationships (QSPRs) and other semiempirical relationships. It is imperative to evaluate the applicability domain (AD) of these tools to ensure their suitability for assessment purpose. Here, we investigate the extent to which the ADs of commonly used QSPRs and semiempirical relationships cover seven partitioning and reactivity properties of a chemical "space" comprising 81,000+ organic chemicals registered in regulatory and academic chemical inventories. Our findings sh

SUBMITTER: Zhang Z 

PROVIDER: S-EPMC10882972 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature