Tautomerism influence on QSAR/QSPR modelling of ecotoxicity and physicochemical properties of chemical compounds

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dc.contributor.authorKochev, Nikolay
dc.contributor.authorPaskaleva, Vesselina
dc.contributor.authorJeliazkova, Nina
dc.date.accessioned2025-08-06T09:55:48Z
dc.date.available2025-08-06T09:55:48Z
dc.date.issued2025-06-29
dc.description.abstractThe OECD guidelines for QSAR/QSPR (Quantitative Structure Activity/Property Relationship) modelling and ecotoxicity testing play a significant role in ecological studies by providing standardised, scientifically validated methods to assess the environmental impact of chemicals. Laboratory and terrain tests are combined with QSAR/QSPR models, ensuring consistency, reliability and support for regulatory acceptance, enabling screening and prioritisa-tion, global harmonisation and promotion of alternatives to animal testing. Tautomerism is a fundamental structural phenomenon that can significantly influence the predictive reliability of QSAR/QSPR models used for assessing ecotoxicity and physicochemical properties of chemical compounds. We examine how tautomeric variation affects molecular descriptors, data curation, and model performance. We propose practical incorporation of tautomer information into the model development and cheminformatics pipelines to enhance predictive accuracy and regulatory applicability. By generating exhaustive tautomeric ensembles, our approach sup-ports QSAR/QSPR modelling in line with OECD guidelines for regulatory ecotoxicity endpoints, contributing to the development of robust in silico predictions. By addressing the challenges posed by tautomerism, this work advances the use of computational methods in sustainable chemical safety assessment and supports innovation in non-testing approaches.
dc.identifier.issn1313-9940
dc.identifier.urihttps://doi.uni-plovdiv.bg/handle/store/712
dc.language.isoen
dc.publisherPlovdiv University Press "Paisii Hilendarski"
dc.subjectecotoxicity
dc.subjecttautomers
dc.subjectQSAR
dc.subjectQSPR
dc.subjectmodelling
dc.subjectmolecular descriptors
dc.titleTautomerism influence on QSAR/QSPR modelling of ecotoxicity and physicochemical properties of chemical compounds
dc.typeArticle
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