QSAR modeling for predicting reproductive toxicity of chemicals in rats for regulatory purposes
Nikita Basant, Shikha Gupta, Kunwar Pal Singh · Toxicology Research · 2016
of 0.856 and 0.945, between the experimental and predicted endpoint toxicity values. The models were also evaluated for predictive use through the most recent criteria based on root mean squared error (RMSE) and mean absolute error (MAE). The values of various statistical validation coefficients derived for the test data were above their respective threshold limits and thus put a high confidence in this analysis. The applicability domains of the constructed QSAR models were defined using the leverage and standardization approaches. The results suggest that the proposed QSAR models can reliably predict the reproductive toxicity potential of diverse chemicals and can be useful tools for screening new chemicals for safety assessment.