摘要
以大型蚤 (Daphniamagna)为模型生物 ,测定了 2 0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 92 2 ) .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 )、Q2S (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著 .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 .
The acute toxicity(48h-EC 50 ,μmol·l -1 )of 20 α-substituted phenylsulfonyl acetates was measured using Daphnia magna with a static method.On the basis of charge model descriptors,QSAR was calculated for the immobilization of D.magna.For charge model,molecular weight(MW),the square root of sum of the squared net charges on oxygen atoms (Q O)and the sum of the squared net charges on sulfur atoms(Q 2 S)were found statistically significant.The great squared correlation coefficient of 0.922,as well as the low standard deviation of 0.067,suggest that the models are successful.Molecular bulk(MW)is proportional to hydrophobicity of the chemical.The -SO 2- group is the most important active center of these compounds,and the oxygen-involving groups such as -NO 2 and -CO 2- are active.
出处
《环境化学》
CAS
CSCD
北大核心
2002年第5期476-480,共5页
Environmental Chemistry
基金
国家自然科学基金资助项目 ( 2 98371 80 )
