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
This study proposes a refined approach to enhance the accuracy of QSAR mutagenicity predictions for PAAs by minimizing false positives. This integrative approach incorporating molecular weight, ortho substitution patterns, and ddE values, substantially can provide a more reliable basis for evaluating the genotoxic potential of PAAs.
Authors
- Hirofumi Ouchi
- Hisayoshi Omori
- Satoshi Ono (ORCID: https://orcid.org/0000-0001-5631-5923)
- Kiyohiro Hashimoto
- Satsuki Chikura
- Shigeharu Muto (ORCID: https://orcid.org/0000-0002-5757-6663)
- Seiji Hitaoka
- Soichiro Hagio
- Yusuke Nagato
- Masamitsu Honma (ORCID: https://orcid.org/0000-0001-7805-3290)
- Kei‐ichi Sugiyama
- Masayuki Mishima (ORCID: https://orcid.org/0000-0002-3024-3869)
- Naoki Koyama
- F. Ishizuka
- Kisako Shikano
- A. Furuhama (ORCID: https://orcid.org/0000-0003-4145-9590)
- Mika Yamamoto
- Katsuya Yamada (ORCID: https://orcid.org/0000-0003-0093-8640)
- Yasuteru Otagiri
- Masahiro Ogawa (ORCID: https://orcid.org/0000-0002-8347-5268)
- Minami Hoki
- Chiaki Takeshita
Institutions
- Astellas Pharma (Japan) (JP)
- Mitsubishi Chemical (Japan) (JP)
- Fujifilm (Japan) (JP)
- National Institute of Occupational Safety and Health (JP)
- Japan Tobacco (Japan) (JP)
- Ono Pharmaceutical (Japan) (JP)
- Nissan Chemical Corporation (Japan) (JP)
- Taiho Pharmaceutical (Japan) (JP)
- Nihon Nohyaku (Japan) (JP)
- EA Pharma (Japan) (JP)
- Kumiai Chemical Industry (Japan) (JP)
- National Institute of Health Sciences (JP)
- Toa Pharmaceutical (Japan) (JP)
- Nippon Shinyaku (Japan) (JP)
- Mitsubishi Tanabe Pharma Corporation
- Takeda (Japan) (JP)
- Eisai (Japan) (JP)
- Teijin (Japan) (JP)
Publication Details
- Journal
- Genes and Environment
- Published
- 2024-11-21
- DOI
- https://doi.org/10.1186/s41021-024-00318-4
- Citations
- 1
- Primary Topic
- Pharmaceutical and Antibiotic Environmental Impacts
- Type
- article
- Field-Weighted Citation Impact
- 0.13
Funders
- Ministry of Health, Labour and Welfare