A QSPR study of the p solute polarity parameter to estimate retention in HPLC.

Abstract

A Quantitative Structure-Property Relationship (QSPR) model is developed to calculate the solute polarity parameter p of a set of 233 compounds of a very different chemical nature. The proposed model, derived from multiple linear regression, contains four descriptors calculated from the molecular structure and the well-known hydrophobicity parameter log P(o/w). According to the statistics obtained with the prediction set, the model has a very good prediction capacity (R(2) = 0.954, F = 889, n = 45, and SD = 0.27). The study shows that log P(o/w) and hydrogen bond acidity of the solutes are the most relevant descriptors to predict p values. This p parameter is embodied in a general equation to predict retention in reversed-phase liquid chromatography (RP-HPLC). It describes analyte retention exclusively on the basis of mobile phase/analyte/stationary phase polar interactions. Equations and procedures to determine polarity of both chromatographic phases had been successfully developed previously. Therefore, the proposed QSPR model for p estimation becomes a very useful tool in RP-HPLC optimization of procedures and methods in the everyday analytical work.