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.
出处
《分子科学学报》
CAS
CSCD
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)
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
atomic bioactivity value
autocorrelation topological index
substituted aromatic compound
crescent algae
saccharomyces cerevisiae
photobacterium phosphoreum
rat
QSAR
