Publisher : The Korean Society of Analytical Science
DOI : 10.5806/AST.2015.28.3.187
Title & Authors
QSPR analysis for predicting heat of sublimation of organic compounds Park, Yu Sun; Lee, Jong Hyuk; Park, Han Woong; Lee, Sung Kwang;
The heat of sublimation (HOS) is an essential parameter used to resolve environmental problems in the transfer of organic contaminants to the atmosphere and to assess the risk of toxic chemicals. The experimental measurement of the heat of sublimation is time-consuming, expensive, and complicated. In this study, quantitative structural property relationships (QSPR) were used to develop a simple and predictive model for measuring the heat of sublimation of organic compounds. The population-based forward selection method was applied to select an informative subset of descriptors of learning algorithms, such as by using multiple linear regression (MLR) and the support vector machine (SVM) method. Each individual model and consensus model was evaluated by internal validation using the bootstrap method and y-randomization. The predictions of the performance of the external test set were improved by considering their applicability to the domain. Based on the results of the MLR model, we showed that the heat of sublimation was related to dispersion, H-bond, electrostatic forces, and the dipole-dipole interaction between inter-molecules.