||Structure-Activity Relationship Studies on the Toxicities of Benzene Derivatives: 1. An Additivity Model.
Hall, L. H. ;
Kier, L. B. ;
Phipps, G. ;
||Environmental Research Lab.-Duluth, MN. ;Medical Coll. of Virginia, Richmond. ;Eastern Nazarene Coll., Quincy, MA. Dept. of Chemistry.
Mathematical models ;
Water pollution ;
Physical properties ;
Water analysis ;
Chemical analysis ;
Water pollution effects(Animals)
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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. The authors have determined the additive contribution to several substituent groups. They have found a decreasing contribution to toxicity to be Cl > Br > NO2 > CH3 > OCH3 > NH2 > OH. This additivity model, expressed as an equation, yields a correlation coefficient (r) of 0.951, compared with the log of the lethal concentration (LC50). The positional dependence of substituents on benzene has been studied, as has the relationship between the substituent toxicity ranking and physical properties. (Copyright (c) 1984 SETAC.)