Abstract
Abstract Literature data on the alkylation reactivity and acute fish toxicity of nine O,O‐dimethyl O‐phenyl phosphorothionates are subjected to regression analyses using calculated physicochemical properties of the compounds. Thereby, site‐specific reactivities are quantified by individual gauge for localized molecular orbitals (IGLO) calculations of nuclear magnetic resonance (NMR) shifts for all nuclei of the molecules. The results show that the alkylation rates have a close relationship to the 17O NMR shifts of the oxygen at the reaction site, whereas the toxicity variation can be described by a linear two‐variable equation based on the octanol/water partition coefficient and the 17O NMR shift of the phenolic oxygen. The present approach has both an interpretative and predictive value and is expected to be applicable for related quantitative structure‐activity relationships (QSAR) studies on similar classes of insecticides.
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Schedule a callMore From: Journal of Environmental Science and Health . Part A: Environmental Science and Engineering and Toxicology
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