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Hydrogen Bonding 12. A New QSAR for Upper Respiratory Tract Irritation by Airborne Chemicals in Mice

 

作者: Michael H. Abraham,   Gary S. Whiting,   Yves Alarie,   Jeffrey J. Morris,   Peter J. Taylor,   Ruth M. Doherty,   Robert W. Taft,   Gunnar D. Nielsen,  

 

期刊: Quantitative Structure‐Activity Relationships  (WILEY Available online 1990)
卷期: Volume 9, issue 1  

页码: 6-10

 

ISSN:0931-8771

 

年代: 1990

 

DOI:10.1002/qsar.19900090103

 

出版商: WILEY‐VCH Verlag

 

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

 

数据来源: WILEY

 

摘要:

AbstractUpper respiratory tract irritation of male Swiss OF1mice by airborne chemicals is well correlated by the following equations for the toxicity of nonreactive compounds,FRD′50is the concentration in mol 1−1of the airborne chemical required to elicit a 50% decrease in respiratory rate, and the explanatory variables are δ2a polarisability correction term, π 2*the solute dipolarity, α 2Hthe solute hydrogen‐bond acidity, Vxthe characteristic volume, and L16the 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

 

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