ArticleGenes and environment : the official journal of the Japanese Environmental Mutagen Society2021
Development of a new quantitative structure-activity relationship model for predicting Ames mutagenicity of food flavor chemicals using StarDrop™ auto-Modeller™.
Article in Genes and environment : the official journal of the Japanese Environmental Mutagen Society, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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7 citing papers in PubMed, 12 citations in OpenAlex.
- Flavouring Group Evaluation 216 Revision 3 (FGE.216Rev3): Consideration of the genotoxic potential of α,β-unsaturated 2-phenyl-2-alkenals from subgroup 3.3 of FGE.19.EFSA journal. European Food Safety Authority · 2026Article
- Evaluation of the standard battery of in vitro genotoxicity tests to predict in vivo genotoxicity through mathematical modeling: A report from the 8th International Workshop on Genotoxicity Testing.Environmental and molecular mutagenesis · 2025Article
- Establishment of an Integrated Model for Predicting Compound Mutagenicity with a Feature Importance Analysis.Journal of chemical information and modeling · 2025Article
- Synthesis and mutagenic risk of avanafil's potential genotoxic impurities.RSC advances · 2024Article
- Virtual Screening-Based Drug Development for the Treatment of Nervous System Diseases.Current neuropharmacology · 2023Review
- Genotoxicity assessment of food-flavoring chemicals used in Japan.Toxicology reports · 2022Article
- In vivo and in vitro mutagenicity of perillaldehyde and cinnamaldehyde.Genes and environment : the official journal of the Japanese Environmental Mutagen Society · 2021Article
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Authors and funding
10 authors at 1 institution in 1 country.
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Abstract
backgroundFood flavors are relatively low molecular weight chemicals with unique odor-related functional groups that may also be associated with mutagenicity. These chemicals are often difficult to test for mutagenicity by the Ames test because of their low production and peculiar odor. Therefore, application of the quantitative structure-activity relationship (QSAR) approach is being considered. We used the StarDrop™ Auto-Modeller™ to develop a new QSAR model.
resultsIn the first step, we developed a new robust Ames database of 406 food flavor chemicals consisting of existing Ames flavor chemical data and newly acquired Ames test data. Ames results for some existing flavor chemicals have been revised by expert reviews. We also collected 428 Ames test datasets for industrial chemicals from other databases that are structurally similar to flavor chemicals. A total of 834 chemicals' Ames test datasets were used to develop the new QSAR models. We repeated the development and verification of prototypes by selecting appropriate modeling methods and descriptors and developed a local QSAR model. A new QSAR model "StarDrop NIHS 834_67" showed excellent performance (sensitivity: 79.5%, specificity: 96.4%, accuracy: 94.6%) for predicting Ames mutagenicity of 406 food flavors and was better than other commercial QSAR tools.
conclusionsA local QSAR model, StarDrop NIHS 834_67, was customized to predict the Ames mutagenicity of food flavor chemicals and other low molecular weight chemicals. The model can be used to assess the mutagenicity of food flavors without actual testing.
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