Prediction of High Performance Liquid Chromatography Retention Time for Some Organic Compounds Based on Ab initio QSPR Study

Abstract

Analysis of the quantitative relationship between structure and characteristics of 18 polyaromatic hydrocarbons has been done by quantum Ab initio Quantitative Structure-Property Relationship (QSPR) study at Hartree Fock level of theory. Moment dipole was used as the quantum chemical descriptors, whereas molecular weight and number of rings were applied for constitutional descriptor and the valence connectivity index as steric descriptors. The compound’s electronic structure was studied by molecular modeling and retention time (Tr) data were obtained from the literature. Multi-linear regression analysis has been performed by randomly splitting the initial data set into on fitting data set and a test data set. The best result provided by QSPR analysis is the following model equation:  log tR = 1.276 + 0.016MW+0.323Rc-0.423χ1-0.147χ2 with n =18 r=0.917 r2 =0.841 SE=0.182   Fcalc/Ftable = 5.408.  The retention times of PAH compounds with two and three rings were successfully predicted by QSPR models.