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Structure‐retention relationship study of polyoxygenated steroids
Author(s) -
Tosti Tomislav,
Natić Maja,
Dabić Dragana,
Milić Dragana,
MilojkovićOpsenica Dušanka,
Tešić Živoslav
Publication year - 2012
Publication title -
journal of separation science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.72
H-Index - 102
eISSN - 1615-9314
pISSN - 1615-9306
DOI - 10.1002/jssc.201200423
Subject(s) - lipophilicity , chemistry , analyte , linear regression , chromatography , kovats retention index , regression analysis , quantitative structure–activity relationship , molecular descriptor , regression , analytical chemistry (journal) , stereochemistry , mathematics , statistics , gas chromatography
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 Xlog P as well surface tension and H ansen hydrogen bonding was included in both MLR and PLS models.