A diparametric QSAR pattern for organotin compounds on rotifer brachionus plicatilis

Abstract

Toxicity of several organotin compounds was determined for zoeae of rotifers Brachionus plicatilis. The 24h‐LC50 varied from 10‐1 to 10‐5 mmol/L. Quantitative structure‐activity relationship (QSAR) studies were carried out based on seven physicochemical and topological parameters. Two newly‐improved molecular connectivity indices (MCIs) — radius‐corrected MCI 1Xr and bond‐length‐corrected MCI 1xb were applied. Diparametric correlation equation with significant correlation (r = 0.9793) and high predicting capacity was established. It was considered that the toxicity of organotins depends not only on lipophilicity of the compounds but also on electronic property — the polarizability of Sn atom. Substituent groups which increase the lipophilicity of the whole molecule and the polarizability of the Sn atom will increase the toxicity of organotins.