Prediction of Solubility Parameters for Polymers by a QSPR Model
Xinliang Yu, Xueye Wang, Hanlu Wang, Xiaobing Li, Jinwei Gao · QSAR & Combinatorial Science · 2005
Abstract A set of molecular descriptors, such as hb, alk, Eint, Qii, QH and nN, which are obtained directly from polymeric repeating unit structures, are used to predict the solubility parameter (δ) of polymers and generate a quantitative structure‐property relationship (QSPR) model, with the standard error s of 0.75 (J/cc)0.5 for the training set of 51 polymers and the standard error s of 1.01 (J/cc)0.5 for the test set of 46 polymers. The calculated results show that the QSPR model is easier to apply and has better predictive capability than the existing models.