HYDROGEN-BONDING .12. A NEW QSAR FOR UPPER RESPIRATORY-TRACT IRRITATION BY AIRBORNE CHEMICALS IN MICE

被引：36

作者：

ABRAHAM, MH

WHITING, GS

ALARIE, Y

MORRIS, JJ

TAYLOR, PJ

DOHERTY, RM

TAFT, RW

NIELSEN, GD

机构：

[1] Department of Chemistry, University College London, London

来源：

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS | 1990年 / 9卷 / 01期

关键词：

dipolarity; gas/liquid partition coefficients; hydrogen‐bond acidity; hydrogen‐bond basicity; toxicity; Upper respiratory tract irritation;

D O I：

10.1002/qsar.19900090103

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Upper respiratory tract irritation of male Swiss OF1 mice by airborne chemicals is well correlated by the following equations for the toxicity of nonreactive compounds, (Formula Presented.) FRD′50 is the concentration in mol 1−1 of the airborne chemical required to elicit a 50% decrease in respiratory rate, and the explanatory variables are δ2 a polarisability correction term, π 2* the solute dipolarity, α 2H the solute hydrogen‐bond acidity, Vx the characteristic volume, and L16 the gas/hexadecane partition coefficient. These equations considerably resemble corresponding equations for gas/liquid partition coefficients into organic bases such as tricresylphosphate, but do not resemble an equation for gas/water partition coefficients. Copyright © 1990 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim

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页码：6 / 10

页数：5

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