||Structure-Activity Relationships for Screening Organic Chemicals for Potential Ecotoxicity Effects.
Veith, G. D. ;
De Foe, D. ;
Knuth, M. ;
||Environmental Research Lab.-Duluth, MN.
Environmental effects ;
Organic compounds ;
Molecular structure ;
Industrial wastes ;
Ecological concentration ;
Numerical solution ;
Water pollution effects(Animals)
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The paper presents structure-activity relationships (QSAR) for estimating the bioconcentration factor and acute toxicity of some classes of industrial chemicals using only the n-octanol/water partition coefficient (Log P) which is derived from chemical structure. The bioconcentration factor is estimated by the equation: Log BCF = 0.79 Log P - 0.40 r = 0.93 n = 122. The acute toxicity of polar narcotic chemicals to fathead minnows were substantially greater than non-polar narcotics. Although a comprehensive model is not yet discernable, industrial esters and diesters can be estimated by the equation: Log LC50 = -0.535 Log P - 2.75 r = 0.91 n = 29. Guidelines for selecting tests for ecotoxicity assessments are also presented.