Structure-retention relationship study of polyoxygenated steroids

Abstract

The chromatographic behavior of 31 newly synthesized polyoxygenated steroids was investigated by the means of reversed-phase planar chromatography. Retention data were correlated to molecular characteristics of the analytes with view to examine possible relationships by the means of multiple linear regression (MLR) and partial least square (PLS) regression. On the basis of comparison of the statistical parameters obtained for both MLR and PLS models, descriptors best describing the analyte behavior were selected. Statistically significant and physically meaningful structure-retention relationships were obtained. Calculated lipophilicity expressed as XlogP as well surface tension and Hansen hydrogen bonding was included in both MLR and PLS models. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.