摘要
A novel quantitative structure-property relationship （QSPR） model for estimating the solution surface tension of 92 organic compounds at 20℃ was developed based on newly introduced atom-type topological indices. The data set contained non-polar and polar liquids, and saturated and unsaturated compounds. The regression analysis shows that excellent result is obtained with multiple linear regression. The predictive power of the proposed model was discussed using the leave-one-out （LOO） cross-validated （CV） method. The correlation coefficient （R） and the leave-one-out cross-validation correlation coefficient （Rcv） of multiple linear regression model are 0.991 4 and 0.991 3, respectively. The new model gives the average absolute relative deviation of 1.81% for 92 substances. The result demonstrates that novel topological indices based on the equilibrium electro-negativity of atom and the relative bond length are useful model parameters for QSPR analysis of compounds.
A novel quantitative structure-property relationship(QSPR) model for estimating the solution surface tension of 92 organic compounds at 20 °C was developed based on newly introduced atom-type topological indices.The data set contained non-polar and polar liquids,and saturated and unsaturated compounds.The regression analysis shows that excellent result is obtained with multiple linear regression.The predictive power of the proposed model was discussed using the leave-one-out(LOO) cross-validated(CV) method.The correlation coefficient(R) and the leave-one-out cross-validation correlation coefficient(RCV) of multiple linear regression model are 0.991 4 and 0.991 3,respectively.The new model gives the average absolute relative deviation of 1.81% for 92 substances.The result demonstrates that novel topological indices based on the equilibrium electro-negativity of atom and the relative bond length are useful model parameters for QSPR analysis of compounds.
基金
Projects(20775010,21075011) supported by the National Natural Science Foundation of China
Project(2008AA05Z405) supported by the National High Technology Research and Development Program of China
Project(09JJ3016) supported by Hunan Provincial Natural Science Foundation,China
Project(09C066) supported by Scientific Research Fund of Hunan Provincial Education Department,China
Project(2010CL01) supported by the Foundation of Hunan Provincial Key Laboratory of Materials Protection for Electric Power and Transportation,China
