Predicting PBT and CMR properties of substances of very high concern (SVHCs) using QSAR models, and application for K-REACH.

ABSTRACT: Quantitative structure-activity relationship (QSAR) models have been applied to predict a variety of toxicity endpoints. Their performance needs to be validated, in a variety of cases, to increase their applicability to chemical regulation. Using the data set of substances of very high concern (SVHCs), the performance of QSAR models were evaluated to predict the persistence and bioaccumulation of PBT, and the carcinogenicity and mutagenicity of CMR. BIOWIN and Toxtree showed higher sensitivity than other QSAR models - the former for persistence and bioaccumulation, the latter for carcinogenicity. In terms of mutagenicity, the sensitivities of QSAR models were underestimated, Toxtree was more accurate and specific than lazy structure-activity relationships (LAZARs) and Computer Assisted Eva

SUBMITTER: Moon J 

PROVIDER: S-EPMC7451722 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature