芳香胺和酚类对细菌的联合毒性评价及定量构效关系建模
Joint toxicity evaluation and QSAR modeling of aromatic amines and phenols to bacteria.
作者信息
Lu G H, Wang C, Wang P F, Chen Z Y
机构信息
Key Laboratory of Integrated Regulation and Resources Development of Shallow Lakes of Ministry of Education of Hohai University, College of Environmental Science and Engineering, Hohai University, Nanjing, People's Republic of China.
出版信息
Bull Environ Contam Toxicol. 2009 Jul;83(1):8-14. doi: 10.1007/s00128-009-9694-8. Epub 2009 Mar 24.
Acute toxicity of aromatic amines and phenols and their mixtures to bacteria in natural waters was determined and the median inhibition concentration IC(50) values for single compounds and IC(50mix) values for binary and multiple mixtures were obtained. Based on the quantitative structure-activity relationship model for single chemical toxicity, a two-descriptor model accounting for n-octanol/water partition coefficient (log P(mix)) and the energy of the lowest unoccupied molecular orbital (E(LUMOmix)) was developed for the toxicity of a mixture: log(1/IC(50mix) = 0.326 log P(mix) - 0.660E(LUMOmix) + 3.323 (n = 32, R(2) = 0.834). This model can be used successfully to predict the toxicity of a mixture, whether binary mixtures or multiple mixtures of three or four chemicals are used as predictors.
测定了芳香胺和酚及其混合物对天然水体中细菌的急性毒性，并获得了单一化合物的半数抑制浓度IC(50)值以及二元和多元混合物的IC(50mix)值。基于单一化学物质毒性的定量构效关系模型，开发了一个双描述符模型，该模型考虑了正辛醇/水分配系数(log P(mix))和最低未占分子轨道能量(E(LUMOmix))来描述混合物的毒性：log(1/IC(50mix)) = 0.326 log P(mix) - 0.660E(LUMOmix) + 3.323 (n = 32, R(2) = 0.834)。该模型可成功用于预测混合物的毒性，无论使用二元混合物还是三种或四种化学物质的多元混合物作为预测指标。
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