QSPR Models for Chromatographic Retention of Some Azoles with Physicochemical Properties

摘要

This work deals with 24 substances composed of nitrogen-containing heterocycles.The relationships between the chromatographic retention factor (k) and those physicochemical properties which are relevant in quantitative structure-properties relationship (QSPR) studies,such as the polarizability (alpha),molar refractivity (MR),lipophilicity (logP),dipole moment (mu),total energy (E_(tot)),heat of formation (DELTA H_f),molecular surface area (S_M),and binding energy (E_b),were investigated.The accuracy of the simple linear regressions between the chromatographic retention and the descriptors for all of the compounds was satisfactory (correlation coefficient,0.8<=r<=1.0).The QSPR models of these nitrogen-containing heterocyclic compounds could be predicted with a multiple linear regression equation having the statistical index,r=1.000.This work demonstrated the successful application of the multiple linear approaches through the development of accurate predictive equations for retention factors in liquid chromatography.