Predictive retention study of β-blockers in different chromatographic systems as potential tool for lipophilicity screening based on QSRR approach

Abstract

The chromatographic analysis of a number of β-blockers on different thin-layer chromatography (TLC) systems was carried out. The analysis was done on three different systems, namely normal phase, paraffin oil impregnated in methylene chloride and n-hexane as two types of reversed phase systems. This represents an economic and environmental approach pathway for the determination of four solvents systems of two components were used to get the retention parameters and the pH was adjusted using ammonia and glacial acetic acid. Quantitative structure–retention relationship (QSRR) was applied to the different phases and 315 molecular descriptors has been calculated for each β-blocker. A contingency analysis has been used to declare the highest correlation between the chromatographic retention and the calculated descriptors, which resulted in obtaining different models for each system used. The produced models correlate the predicted retention to the experimental one in a significant way which could be useful for the future behavior prediction of this group of β-blockers against normal and reversed phase TLC systems.