A STRATEGY FOR RANKING ENVIRONMENTALLY OCCURRING CHEMICALS .2. MULTIVARIATE QUANTITATIVE STRUCTURE-ACTIVITY-RELATIONSHIPS FOR HALOGENATED ALIPHATICS

被引：33

作者：

ERIKSSON, L

JONSSON, J

HELLBERG, S

LINDGREN, F

SKAGERBERG, B

SJOSTROM, M

WOLD, S

BERGLIND, R

机构：

[1] Research Group for Chemometrics, Department of Organic Chemistry, University of Umea, Umea

[2] National Defence Research Establishment, Nbc-Defence Research, Umeå

来源：

ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY | 1990年 / 9卷 / 11期

关键词：

Halogenated aliphatics; Hazard ranking; Multivariate QSAR; PLS; Statistical design;

D O I：

10.1002/etc.5620091103

中图分类号：

X [环境科学、安全科学];

学科分类号：

08 ; 0830 ;

摘要：

A strategy for systematic analysis and priority ranking of chemical compounds was applied to a class of 58 saturated halogenated aliphatics. By means of a fractional factorial design, a training set consisting of 10 compounds was selected. The training set compounds were subjected to biological testing and their acute oral toxicity to rat and highest nonlethal dose to mouse were determined. Based on the selected training set, two multivariate quantitative structure‐activity relationships (QSARs) were developed. It was concluded that both end points needed a multivariate structural description to be modelled. The derived QSARs were used to predict the potential hazards of the remaining compounds in the class. Copyright © 1990 SETAC

引用

页码：1339 / 1351

页数：13

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