Calculation of Hildebrand Solubility Parameters of Some Polymers Using QSPR Methods Based on LS-SVM Technique and Theoretical Molecular Descriptors

摘要

In this work, some chemometrics methods are applied for the modeling and prediction of the Hildebrand solubility parameter of some polymers. A genetic algorithm(GA) method is designed for the selection of variables to construct two models using the multiple linear regression(MLR) and least square-support vector machine(LS-SVM) methods in order to predict the Hildebrand solubility parameter. The MLR method is used to build a linear relationship between the molecular descriptors and the Hildebrand solubility parameter for these compounds. Then the LS-SVM method is utilized to construct the non-linear quantitative structure-activity relationship(QSAR) models. The results obtained using the LS-SVM method are then compared with those obtained for the MLR method; it was revealed that the LS-SVM model was much better than the MLR one. The root-mean-square errors of the training set and the test set for the LS-SVM model were 0.2912 and 0.2427, and the correlation coefficients were 0.9662 and 0.9518, respectively. This paper provides a new and effective method for predicting the Hildebrand solubility parameter for some polymers, and also reveals that the LS-SVM method can be used as a powerful chemometrics tool for the quantitative structure-property relationship(QSPR) studies.