取代芳烃急性毒性的自相关拓扑研究  

Autocorrelation topological study on the acute toxicities of substituted aromatic compounds

作　　者：刘廷吉[1] 李晓军[1] 姜兆华[1] 秦正龙[1] 

机构地区：[1]徐州师范大学化学系,江苏徐州221116

出　　处：《化学工程师》2006年第2期1-2,34,共3页Chemical Engineer

基　　金：江苏省自然科学基金资助项目(04KJD150195);徐州师范大学科研课题立项项目(XSK2005049)

摘　　要：提出表征成键原子生物活性的特征值Ai,由Ai建构自相关拓扑指数tF,并用0阶指数0F,1价指数1F研究了取代芳烃对发光菌、呆鲦鱼的急性毒性,给出了相关方程。结果表明,新方法计算简单,应用方便,估算结果均优于相应的文献方法。A novel autocorrolation topological index ^1F based on the Ai, which is a characteristic value of bioactivity for atom i, is derived. The zero topological index ^0F and first topological index ^1F among ^1F are defined as ^0F=∑（ Ai） and ^1F = ∑ （Ai·Aj）.^0F and ^1F are highly correlated with acute toxicities of substituted aromatic compounds to photobacterium phosphoreum, pimephales promelas.their correlation coefficients are 0.9124, 0.9679 respectively. It is demonstrated that this method is easy to compute and convenient in application. The estimated results are all batter than the relevant achievement of literatures.

关 键 词：取代芳烃 急性毒性 发光菌 呆鲦鱼 自相关拓扑指数 

分 类 号：X171.5[环境科学与工程—环境科学]