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

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

Abstract Background Primary aromatic amines (PAAs) present significant challenges in the prediction of mutagenicity using current standard quantitative structure activity relationship (QSAR) systems, which are knowledge-based and statistics-based, because of their low positive prediction values (PPV...

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Main Authors: Shigeharu Muto, Ayako Furuhama, Mika Yamamoto, Yasuteru Otagiri, Naoki Koyama, Seiji Hitaoka, Yusuke Nagato, Hirofumi Ouchi, Masahiro Ogawa, Kisako Shikano, Katsuya Yamada, Satoshi Ono, Minami Hoki, Fumiya Ishizuka, Soichiro Hagio, Chiaki Takeshita, Hisayoshi Omori, Kiyohiro Hashimoto, Satsuki Chikura, Masamitsu Honma, Kei-ichi Sugiyama, Masayuki Mishima
Format: Article
Language:English
Published: BMC 2024-11-01
Series:Genes and Environment
Subjects:
Primary aromatic amine
QSAR
Mutagenicity
Nitrenium ion
Stability
Quantum chemistry
Online Access:https://doi.org/10.1186/s41021-024-00318-4
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https://doi.org/10.1186/s41021-024-00318-4

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