摘要
在离体实验条件下，测定了１４种硝基芳烃化合物对鲤鱼肝脏过氧化氢酶的半抑制浓度ＥＣ５０值。根据－ｌｇＥＣ５０值，以一阶价分子连接性指数１Ｘｖ、取代基常数总和Σσ－、指示变量Ｉ、分子分支指数１Ｋａ、分子最低空轨道能ＥＬＵＭＯ及辛醇－水分配系数ｌｇＰ为参数，进行定量结构活性相关性研究。结果表明，硝基芳烃的毒性和１Ｋａ、Σσ－两多数密切相关。在上述基础上，成功地建立了１４种硝基芳烃的构效关系，其相关系数ｒ分别为０．８６７和０．９３９。
EC50 values of 14 nitroaromatic compounds to the enzymic activity of catalase of carp liver were measured in vitro.The quantitative structure-activity relationship (QSAR) studies were carried out with the-logEC50 values of 14 nitroaromatic compounds to the enzymic activity of catalase using the indicator variable I,the sum of substituent constant Σσ-, the first-order valence molecular connectivity index 1Xv, the molecular shape index 1Ka, the energy of lowest unoccupied orbital ELUMO and the octanol/water partition coefficients logP as variables.The results showed that the 1Ka and Σσ- were closely correlated with toxicity of nitroaromatic compounds. Successful QSARs were developed with correlation coefficients of r 0. 867 and 0. 939, for 14 nitroaromatic compounds based on EC50 values of catalase activities of carp liver.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1995年第9期1364-1367,共4页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
