硝基苯、苯酚衍生物对发光菌毒性定量构效关系研究  

QSAR study for the toxicity of nitrobenzene and phenol derivatives to Photobacterium phosphoreum

作　　者：袁星[1] 赵晓明[1] 赵元慧[1] 郎佩珍[1] 

机构地区：[1]东北师范大学环境科学系

出　　处：《中国环境科学》1997年第5期426-428,共3页China Environmental Science

基　　金：国家自然科学基金

摘　　要：采用发光细菌法测定１４种硝基苯、苯酚衍生物对发光菌的毒性，得到各化合物的半数有效浓度（１５ｍｉｎＥＣ５０值）。选用辛醇／水分配系数（ｌｏｇＰ）、分子最低空轨道能（ＥＬＵＭＯ）和平均超离域性（ＳＮａｖ）作为参数，与ｌｏｇｌ／ＥＣ５０值进行定量构效关系（ＱＳＡＲ）研究。结果表明，硝基苯衍生物对发光菌的毒性与分子的电性参数（ＥＬＵＭＯ或ＳＮａｖ）相关；而苯酚衍生物的毒性可分别由疏水性参数（ｌｏｇＰ）和电性参数（ＥＬＵＭＯ或ＳＮａｖ）来描述。The toxicity (15min EC 50 ) of 14 nitrobenzene and phenol derivatives to Photobacterium phosphoreum has been determined.The quantitative structure activity relationship(QSAR)studies have been performed with the logl/EC 50 values by using octanol/water partition coefficient(logP),energy of the lowest unoccupied molecular(E LUMO ) and average superdelocalizability (S N av ) as variables.Results show that the toxicity of nitrobenzenes to Ph.phosphoreum correlates with the electronic paramenters(E LUMO or S N av ) only,but the toxicity of phenols to Ph.phosphoreum can be described by the hydrophobicity parameter (logP) and the electronic parameters (E LUMO or S N av ) respectively.The toxicity of 14 tested compounds has been predicted by QSAR with S N av as variable.

关 键 词：硝基苯 苯酚 衍生物 发光菌 毒性 构效关系 

分 类 号：X824[环境科学与工程—环境工程]