Chemometric estimation of the retention behavior of selected estradiol derivatives

Abstract

Quantitative structure-retention relationship (QSRR) analysis has been performed in order to correlate the retention of selected estradiol derivatives with their calculated molecularlipophilicity. The lipophilicity descriptors were derived computationally and most important were selected. Linear regression (LR) Wad used for model establishing. Statisticalquality of the generated models was determined by standard statistical and crossvalidation statistical parameters. Statistically significant and physically meaningful modelswere obtained. The prediction results are very well correlated with the experimentally observed data. Given predictive ability of the established models indicates that theycould be used for predicting the chromatographic behavior of the similar molecules in normal-phase high-performance thin-layer chromatography.