MULTIVARIATE CHARACTERIZATION AND MODELING OF THE CHEMICAL-REACTIVITY OF EPOXIDES

被引：17

作者：

ERIKSSON, L ^{[1
]}

VERHAAR, HJM ^{[1
]}

HERMENS, JLM ^{[1
]}

机构：

[1] UNIV UTRECHT, TOXICOL RES INST, 3508 TD UTRECHT, NETHERLANDS

来源：

ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY | 1994年 / 13卷 / 05期

关键词：

PLS; MULTIVARIATE CHARACTERIZATION; CHEMICAL REACTIVITY; EPOXIDES; QSPR;

D O I：

10.1002/etc.5620130502

中图分类号：

X [环境科学、安全科学];

学科分类号：

08 ; 0830 ;

摘要：

The chemical reactivity of epoxides is an important determinant for their toxic effects. The issue of modeling the chemical reactivity toward the nucteophile 4-nitrobenzylpyridine (NBP) of a series of 15 epoxides is addressed. For this purpose a multivariate characterization of their chemical and structural properties is carried out using quantum chemical molecular orbital calculations. By means of partial least-squares projections to latent structures (PLS), a set of nine theoretical descriptors is found to be sufficiently informative for modeling the reactivity with NBP. Two calculated quantitative structure-property relationships (QSPRs) are also shown to exhibit sound predictive capabilities.

引用

页码：683 / 691

页数：9

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