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环境化学  2015 

苯砜基乙酸酯类化合物对大型蚤的急性毒性效应以及定量结构活性相关分析

Keywords: 大型蚤,苯砜基乙酸酯,QSAR,量子化学描述符

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Abstract:

以大型蚤(Daphniamagna)为模型生物,测定了20种苯砜基乙酸酯类化合物在静态实验系统中的急性毒性效应。应用电荷模型方法对化合物的急性毒性进行定量结构-活性相关(QSAR)研究。结果表明,电荷方法建立的模型具有较高的预测能力(自由度校正的相关系数r2adj=0.922).在所应用的诸多参数中,MW(分子量)、QO(化合物中氧原子所带静电荷的平方值的和的平方根)、QS2(硫原子所带静电荷的平方值的和)三个参数的统计意义最为显着。对预测模型的分析可知,化合物中的基团-SO2-是活性中心,另外,两个含氧基团-NO2和-CO2-对化合物的活性也有较大的贡献。

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