QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS FOR THE POLARIZABILITY, SOLVATOCHROMIC PARAMETERS AND LIPOPHILICITY

被引：46

作者：

SCHUURMANN, G

机构：

[1] Fraunhofer-Institut für Umweltchemie und Ökotoxikologie, Schmallenberg

[2] Bayer Ag, Wv-Uws, Leverkusen

来源：

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS | 1990年 / 9卷 / 04期

关键词：

POLARIZABILITY; MOLAR REFRACTIVITY; SELF-POLARIZABILITY; SOLVATOCHROMIC PARAMETERS; LIPOPHILICITY; MNDO; QUANTUM CHEMICAL DESCRIPTORS; REGRESSION ANALYSIS;

D O I：

10.1002/qsar.19900090406

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

The polarizability-alpha-vol, the solvatochromic parameters-pi-* and beta and the lipophilicity as expressed by log K(ow) are subjected to regression analyses using calculated molecular parameters within the MNDO scheme. The resulting linear one- and more-variable regression equations enable rapid approximate calculations for alpha-vol, pi-* and beta and log K(ow) of untested compounds; in particular, alpha-vol is split into a molecular size and an electronic part which offers new possibilities for applications in quantitative structure-activity relationships.

引用

页码：326 / 333

页数：8

共 24 条

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