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Predicting mutagenicity of aromatic amines by various machine learning approaches
Max K Leong1, Sheng-Wen Lin, Hong-Bin Chen
1Department of Chemistry, National Dong Hwa University, Shoufeng, Hualien 97401, Taiwan. leong@mail.ndhu.edu.tw
Summary
Predicting the mutagenicity of aromatic amines is crucial due to their industrial use and potential carcinogenicity. Machine learning models, particularly hierarchical support vector regression (HSVR), show high accuracy in predicting these toxicological risks.
Area of Science:
- Toxicology
- Computational Chemistry
- Machine Learning
Background:
- Aromatic amines are widely used industrially and found in food and the environment.
- Many aromatic amines are mutagenic or carcinogenic, posing significant health risks.
- Accurate prediction of mutagenicity is vital for risk assessment and cancer prevention.
Purpose of the Study:
- To develop and validate quantitative structure-activity relationship (QSAR) models for predicting aromatic amine mutagenicity.
- To compare the performance of four machine learning methods: HSVR, SVM, RBFNN, and GFA.
- To identify the most accurate and robust predictive model for mutagenicity assessment.
Main Methods:
- Compiled a comprehensive dataset of aromatic amine mutagenicity (TA98 + S9) from literature.
- Developed QSAR models using HSVR, SVM, RBFNN, and GFA.
- Validated models using training, test, and outlier sets, and cross-comparison with published models.
Main Results:
- All four models demonstrated good agreement between predicted and experimental mutagenicity values.
- HSVR model exhibited the highest accuracy, robustness, and consistency across validation metrics.
- Models showed strong performance on training (R(2)=0.78-0.93) and test sets (R(2)=0.73-0.85).
Conclusions:
- HSVR is the most effective model for predicting aromatic amine mutagenicity.
- The developed HSVR model can serve as a reliable tool for toxicological risk assessment.
- This study highlights the utility of machine learning in predicting chemical carcinogenicity.
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01:25Mutagenicity and Carcinogenicity
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01:25Basicity of Heterocyclic Aromatic Amines
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