Structure-retention relationship study of polyoxygenated steroids

被引：7

作者：

Tosti, Tomislav ^{[1
]}

Natic, Maja ^{[1
]}

Dabic, Dragana ^{[2
]}

Milic, Dragana ^{[1
]}

Milojkovic-Opsenica, Dusanka ^{[1
]}

Tesic, Zivoslav ^{[1
]}

机构：

[1] Univ Belgrade, Fac Chem, Belgrade 11158, Serbia

[2] Univ Belgrade, Innovat Ctr, Fac Chem Ltd, Belgrade 11158, Serbia

来源：

JOURNAL OF SEPARATION SCIENCE | 2012年 / 35卷 / 20期

关键词：

Multiple linear regression; Partial least square; Polyoxygenated steroids; Quantitative structure-retention relationship; ANTIPROLIFERATIVE ACTIVITY; PARTITION-COEFFICIENTS; PRINCIPAL-COMPONENTS; LIVER-MICROSOMES; NEURAL NETWORKS; LIPOPHILICITY; ESTROGEN; SUBSTITUENTS; PREDICTION; REGRESSION;

D O I：

10.1002/jssc.201200423

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

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.

引用

页码：2693 / 2698

页数：6

共 38 条

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