Modeling Quantitative Structure Property Relationships with a Semi-Empirical Topological Descriptor and Path Numbers

Quantitative structure-property relationships (QSPR) were conducted using a novel topological index and the path numbers. The models of retention indexes (RI) on different stationary phases for organic compounds show the models revealing the regularities of RI with the most correlation coefficients (R) over 0.99. The leave-n-out cross validation demonstrates the models to be statistically significant and reliable. Moreover, the models of boiling points were built, which further demonstrate the good and wide application of the method.