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Structure‐activity relationship studies on the toxicities of benzene derivatives: II. An analysis of benzene substituent effects on toxicity
Author(s) -
Hall Lowell H.,
Kier Lemont B.
Publication year - 1986
Publication title -
environmental toxicology and chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.1
H-Index - 171
eISSN - 1552-8618
pISSN - 0730-7268
DOI - 10.1002/etc.5620050401
Subject(s) - substituent , additive function , nitro , benzene , quantitative structure–activity relationship , chemistry , toxicity , benzene derivatives , stereochemistry , toxicology , medicinal chemistry , computational chemistry , mathematics , organic chemistry , biology , in vitro , biochemistry , chemical synthesis , mathematical analysis , alkyl
The toxicity of benzene derivatives to fathead minnows is analyzed in terms of an additivity model. Each substituent appears to contribute a constant and additive amount to the overall toxicity of the benzene derivatives in the data set. However, the nitro group does display some unusual behavior within the additivity model. The model put forth in a previous article is reexamined with respect to the nitro group contribution. A new set of values for nitro groups is developed, giving a contribution for the mono nitro, meta dinitro and ortho/para dinitro groups. There is a modest improvement in the correlation statistics: r = 0.953, s = 0.243 and F = 81.7 for seven regression variables. Some suggestions concerning mechanism are made based on the toxicity coefficients.