QSAR modeling of Physicochemical Properties of ۱۲۲ molecules Alkyl Benzenes using genetic algorithm–multiple linear regressions

The semi-empirical topological index (IET) was developed and optimized to describe the chromatographic retention of alkyl benzenes on the squalene stationary phase. The simple linear regression between the chromatographic retention and the proposed index, for ۱۲۲ alkyl benzenes studied, is of good quality (determination coefficient, r۲ (Eth)= ۰.۹۲۶, standard deviation, S.D. =۰.۰۲, and leave-one-out cross-validation correlation coefficient, r۲ Cv = ۰.۳۴۸). The predictive ability of IET was also verified for stationary phases with two different polarities (SE-۳۰ and Carbo wax ۲۰ M), and good results were obtained, especially for the stationary phase with low polarity, showing that the specific molecular interactions occur on highly polar phases. The IET was applied to construct quantitative structure–property relationship (QSPR) models. for representative properties such as thermal energy , thermal capacity in constant volume and entropy . Satisfactory quality QSPR models were obtained with different properties showing that thermal energy does not provide an appropriate linear relationship to all of the studied phenomena. But thermal capacity in constant volume and entropy make a good connection with the index.

کلیدواژه ها:

Topological Indices ، alkyl benzenes ، Quantitative Structure-Property Relationship Study ، Multivariate Linear Regression