QSAR Study on Acute Toxicity of Carboxylic Acids and Their Derivatives
This QSAR study relates to the structure of 27 sorts of carboxylic acids and their derivatives,in which a set of five descriptors are chosen by using the variable selection method of genetic algorithm(GA).The molecular size and steric effects are found to influence LC50 of carboxylic acids and their derivatives.Models of multiple linear regression(MLR)and support vector machine(SVM),tested by internal and external validations,have been employed to simulate the possible quantitative relationship between these selected descriptors and LC50 respectively,showing good robustness and high predictive ability as well as generalization.By comparing SVM and MLR in terms of the predictive mean absolute errors obtained for both training set and prediction set,the result of SVM appears to be better than that of MLR.