摘要
本文应用OECD标准方法测定了18种酚类、胺类化合物对斜生栅列藻的48h-EC_(50)值.选择参数E_(LUMO)和lgK_(OW)进行了QSAR分析,得到下列回归方程:-lgEC_(50)=2.541-0.649E_(LUMO)+0.299lgK_(OW),n=18,r=0.903,SE=0.314应用所得方程计算了化合物的毒性,探讨了毒性机理.
50% effective inhibition concentration 48h-EC50 values of 18 aniline and phenol derivatives to Scenedesmus obliquus were measured . The qualitative structure - activity relationship ( QSAR ) stu -dies were performed with the toxicity and 2 parameters of ELUMO and lgKow. Satisfactory equation was developed as follow:-IgEC50 = 2.503-0.649ELUMO+ 0.2991g/Kow n= 18 r = 0.903 SE = 0.314The QASR model was used to estimate the toxicities and discussed the intoxication mechanism.
出处
《环境化学》
CAS
CSCD
北大核心
2000年第3期225-229,共5页
Environmental Chemistry
基金
国家自然科学基金资助项目:No.29877004
关键词
苯酚
苯胺
斜生栅列藻
毒性
QSAR
aniline, phenol, Scenedesmus obliquus, toxicity, QSAR.
