取代芳烃对月芽藻、大鼠等毒性的构效关系研究  

The autocorrelation topological researches on slow and acutetoxicities of substituted aromatic compounds to scenedesmus ubliquus, rat and so on

作　　者：马恒俊[1] 冯长君[1] 

机构地区：[1]徐州师范大学化学系,江苏徐州221116

出　　处：《分子科学学报》2003年第4期233-237,共5页Journal of Molecular Science

基　　金：江苏省高校自然科学基金资助项目(02KJB150008)

摘　　要：　提出了新的原子生物活性值(ai)并由其建构自相关拓扑指数(mL).0L和L分别与取代芳烃对月芽藻、发光菌慢性毒性关联,其相关系数分别为0.9315和0.9439;对酵母菌、发光菌、大鼠的急性毒性的相关系数依次为0.9482,0.9064和0.9762.On the basis of a_i, which is a characteristic value of bioactivity for atom i, a novel autocorrelation topological index 　has been developed for research on slow toxicity of substituted aromatic compounds 4 kinds of organisms. Satisfactory equations between^0　L,~1　L and the toxicities are set up in this paper. The correlation coeffcients of ~0 L,~1　L and the slow toxicities for Crescent algae:, Photo-bacterium phosphoreum are 0.931　5,0.948　2. The correlation coefficients of ~0　L,~1　L and the acute toxicities for saccharomces cerevisiae, photobacterium phosphoreum, rat are 0.948 2, 0.935 7, 0.976 2 respectively.

关 键 词：原子生物活性值 自相关拓扑指数 取代芳烃 月芽藻 酵母菌 发光菌 大鼠 QSAR 

分 类 号：O625.1[理学—有机化学] O621.29[理学—化学]