摘要
在离体实验条件下测定了20种硝基芳烃化合物对鲤鱼鳃和肾的ATPase活性的半抑制浓度cI50值.以辛醇-水分配系数lgP、一阶价分子连接性指数1XⅤ、指示变量I、分子分支指数1Ka、取代基常数总和∑σ-和分子最低空轨道能ELUMO为参数,依据20种硝基芳烃化合物对鲤鱼鳃和肾的ATPase活性的半抑制浓度-lgcI50值,进行构效分析,建立了20种硝基芳烃化合物的QSAR方程.结果表明,∑σ-、I、ELUMO3个参数与硝基芳烃对鲤鱼组织ATPase毒性密切相关,并预测和探讨了毒性作用机制.
c I50 values of 20 nitroaromatic compounds to the enzymatic activity of ATPase of carp gill and kidney were measured in vitro . The quantitative structure activity relationship (QSAR) studies were carried out with the -lg c I50 values of 20 nitroaromatic compounds to the enzymatic activity of ATPase of carp gill and kidney using the octanol/water partition coefficients lg P , the first order valence molecular connectivity index 1X Ⅴ, the indicator variable I , the molecular shape index 1 K a, the sum of substituent constant ∑ σ -, and the energy of the lowest unoccupied orbital E LUMO as variables. The results showed that the ∑ σ -, I and E LUMO were closely correlated with toxicity of nitroaromatic compounds to ATPase of carp tissues, and yield satisfactory QSARs equation. Some toxicity mechanisms by nitroaromatics are also disscussed in this paper.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1998年第12期1920-1924,共5页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
关键词
硝基芳烃
鲤鱼
ATPASE活性
半抑制浓度
毒性
Nitroaromatic compounds, Carp, ATPase activity of gill and kidney, c I50 , QSARs