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Mutagenicity (Ames): a structure-activity model.

K Enslein, T R Lander, M E Tomb

    Teratogenesis, Carcinogenesis, and Mutagenesis
    |January 1, 1983
    PubMed
    Summary
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    A new statistical model predicts chemical mutagenicity using structural fragments, achieving 86% accuracy in Salmonella typhimurium (Ames) testing. This structure-activity model aids in prioritizing chemicals for further toxicological investigation.

    Area of Science:

    • Toxicology
    • Computational Chemistry
    • Genotoxicity

    Background:

    • The Salmonella typhimurium (Ames) test is a crucial assay for assessing chemical mutagenicity.
    • Predictive models are needed to screen large numbers of chemicals efficiently.
    • Structure-activity relationships (SAR) offer a computational approach to predict biological activity.

    Purpose of the Study:

    • To develop and validate a statistical structure-activity model for the Ames test.
    • To utilize substructural fragments as predictive parameters for mutagenicity.
    • To assess the model's accuracy and limitations in classifying chemical mutagenicity.

    Main Methods:

    • A dataset of 472 chemicals with measured Ames test endpoints was compiled.
    • A statistical model was developed using substructural fragments as independent variables.

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  • The model's classification accuracy, false-positive rate, and false-negative rate were evaluated.

    • Main Results:

    • The developed structure-activity model achieved an 86% classification accuracy for chemical mutagenicity.
    • The model demonstrated a 4.7% false-positive rate and a 5.3% false-negative rate.
    • Approximately 10% of the chemicals could not be classified by the model.

    Conclusions:

    • The statistical structure-activity model provides a reliable method for predicting Ames test outcomes.
    • This model can serve as a preliminary screening tool to prioritize chemicals for further toxicological evaluation.
    • The model's performance highlights the utility of SAR in genotoxicity assessment.