ArticleGenes and environment : the official journal of the Japanese Environmental Mutagen Society2022
A local QSAR model based on the stability of nitrenium ions to support the ICH M7 expert review on the mutagenicity of primary aromatic amines.
Article in Genes and environment : the official journal of the Japanese Environmental Mutagen Society, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed.
- Comparative Chemical Space Analysis of Pesticides and Substances with Genotoxicity Data.Chemical research in toxicology · 2025Article
- Local QSAR based on quantum chemistry calculations for the stability of nitrenium ions to reduce false positive outcomes from standard QSAR systems for the mutagenicity of primary aromatic amines.Genes and environment : the official journal of the Japanese Environmental Mutagen Society · 2024Article
- Interpreting Neural Network Models for Toxicity Prediction by Extracting Learned Chemical Features.Journal of chemical information and modeling · 2024Article
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Authors and funding
6 authors.
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Abstract
backgroundAromatic amines, often used as intermediates for pharmaceutical synthesis, may be mutagenic and therefore pose a challenge as metabolites or impurities in drug development. However, predicting the mutagenicity of aromatic amines using commercially available, quantitative structure-activity relationship (QSAR) tools is difficult and often requires expert review. In this study, we developed a shareable QSAR tool based on nitrenium ion stability.
resultsThe evaluation using in-house aromatic amine intermediates revealed that our model has prediction accuracy of aromatic amine mutagenicity comparable to that of commercial QSAR tools. The effect of changing the number and position of substituents on the mutagenicity of aromatic amines was successfully explained by the change in the nitrenium ion stability. Furthermore, case studies showed that our QSAR tool can support the expert review with quantitative indicators.
conclusionsThis local QSAR tool will be useful as a quantitative support tool to explain the substituent effects on the mutagenicity of primary aromatic amines. By further refinement through method sharing and standardization, our tool can support the International Council for Harmonisation of Technical Requirements for Pharmaceuticals for Human Use (ICH) M7 expert review with quantitative indicators.
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