Ecotoxicology assessment of organophosphate compounds to mouse oral acute toxicity in environmental safety applications

A simple method is presented for reliable forecast of organophosphate compounds toxicity based on the logarithm of mouse oral acute toxicity (LD50) (mg/kg body weight) (pLD(50)(Oral Mouse, mol kg(-1))), which has extensive use in ecotoxicology and environmental safety applications. The largest experimental data set of pLD(50)(Oral Mouse, mol kg(-1)) for 99 organophosphate compounds are used to develop and test the new model. In contrast to available methods where that require complex unusual descriptors, computer codes, and expert users, the new model is based on simple descriptors, which can be easily obtained from structural parameters of the newly synthesized or designed organophosphate compounds. The reliability of the new model has been compared with the best model, which is based on the experimental oral rat acute toxicity and three complex descriptors, for 57 and 19 of the training and test sets, where its outputs have been reported. The values of correlation coefficient (R-2), root mean squared error (RMSE), mean error (ME), and a maximum of errors (Max Error) for 57/19 of training/test organophosphate compounds are 0.9159/0.9466, 0.246/0.252, - 0.030/0.049, and 0.204/0.199, respectively, which are worthy outputs as compared to the complex comparative model with lower reported data. For further 23 organophosphate compounds containing complex molecular structures, as external validation of the test data set, the new model has good predictions for R-2(0.8447), RMSE(0.323), ME(- 0.127), and Max Error(0.269), which confirm its high reliability, the goodness-of-fit, accuracy, and precision.