QSAR Study on Acute Toxicity of Nitroaromatic Compounds Based on BP Neural Network

The relationship between structure of 45 nitroaromatic compounds and its acute toxicity was studied by BP neural network based on the back propagation algorithm.For the BP neural network method,when using the quantum chemical parameters as the inputs of the neural network and the acute toxicity as the outputs of the neural network,the correlation coefficient of established model was 0.999 5,the leave one out cross-validation regression coefficient was 0.996 8,the standard error was 0.023 5,the correlation coefficient of the test set was 0.998 4 and the absolute values of residual were less than 0.15.In order to make a comparison,the QSAR model was set up by multiple linear regressions(MLR) method.For the model built by MLR,the correlation coefficient was 0.943 5,the leave one out cross-validation regression coefficient was 0.928 7,the standard error was 0.240 9 and the absolute values of residual were less than 0.69,the correlation coefficient of the test set was 0.956 6.The results showed that the performance of BP neural network method is better than that of MLR method.