Molecular Orbital Parameters as Predictors of Skin Sensitization Potential of Halo- and Pseudohalobenzenes Acting as SNAr Electrophiles

The electrophilic reactivity of a training set of 20 halo- and pseudohalobenzenes, 10 of which are reported skin sensitizers and 10 of which are reported nonsensitizers, has been modeled by MO-calculated indices using the AM1 and PM3 Hamiltonians. The electronic structures of parent molecules and th...

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Bibliographic Details

Published in:	Chemical research in toxicology Vol. 10; no. 9; pp. 994 - 1000
Main Authors:	Mekenyan, Ovanes, Roberts, David W, Karcher, Walter
Format:	Journal Article
Language:	English
Published:	United States American Chemical Society 01-09-1997
Subjects:	Aniline Compounds - chemistry Animals Benzene Derivatives - chemistry Benzene Derivatives - toxicity Chemical Phenomena Chemistry, Physical Dermatitis, Irritant - pathology Electrochemistry In Vitro Techniques
Online Access:	Get full text
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