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ABSTRACT:
Polychlorinated aromatic compounds viz., dibenzofurans (PCDFs), dibenzop-dioxins (PCDDs) and biphenyls (PCBs) have been characterized on the basis of topological descriptors. A quantitative structure-activity relationship
(QSAR) study is performed in order to emphasize the relation between some topochemical and electronic parameters and their binding affinity to the aryl
hydrocarbon receptor (AhR). The models reveal that the main feature influencing the binding activity of these compounds is a partial charge-based descriptor, a measure of the molecular electronic properties derived using the correlation weights of these local invariants. The linear regression equations enable to predict correctly the binding affinity of the polychlorinated derivatives. The present model shows good agreement with the literature data.
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STATISTICS
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