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Structure‐activity relationship studies on the toxicities of benzene derivatives: I. An additivity model
Author(s) -
Hall Lowell H.,
Kier Lemont B.,
Phipps Gary
Publication year - 1984
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.5620030301
Subject(s) - substituent , additive function , chemistry , benzene , minnow , benzene derivatives , toxicity , quantitative structure–activity relationship , partition coefficient , stereochemistry , medicinal chemistry , organic chemistry , fish <actinopterygii> , biology , biochemistry , mathematics , in vitro , chemical synthesis , mathematical analysis , fishery
A quantitative structure‐activity analysis was performed on a series of substituted benzenes for which toxicity values have been obtained over 96 h in the fathead minnow. We have determined the additive contribution of several substituent groups. We have found a decreasing contribution to toxicity to be Cl > Br > NO 2 > CH 3 > OCH 3 > NH 2 > OH. This additivity model, expressed as an equation, yields a correlation coefficient (r) of 0.951, compared with the log of the lethal concentration (LC 50 ). The positional dependence of substituents on benzene has been studied, as has the relationship between the substituent toxicity ranking and physical properties.