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.
出处
《中国环境科学》
EI
CAS
CSSCI
CSCD
北大核心
1997年第5期426-428,共3页
China Environmental Science
基金
国家自然科学基金
关键词
硝基苯
苯酚
衍生物
发光菌
毒性
构效关系
nitrobenzene and phenol derivatives,Photobacterium phosphoreum,15min EC 50 ,QSAR.
