取代苯甲酸的生物降解性与拓扑相关性研究  

Correlativity study on the biodegradability and topological structure of substituted benzion acids

作　　者：李鸣建[1] 冯长君[2] 

机构地区：[1]徐州教育学院化学系,江苏徐州221006 [2]徐州师范大学化学系,江苏徐州221116

出　　处：《化工科技》2006年第1期24-26,共3页Science & Technology in Chemical Industry

基　　金：江苏省高校自然科学基金项目(02KJB150008;05KJD150221)

摘　　要：基于表征生物降解性的原子点价(gi)构建新的自相关拓扑指数(mG),其中的1G不仅对取代芳烃呈现良好的结构选择性,而且与10种取代苯甲酸一级生物降解速率常数(-lgK)显著相关:-lgK=0.591 6+0.005 01G,R2=0.966 4。引入0G:-lgK=0.773 8-0.008 30G+0.006 31G,R2=0.977 5。结果表明,该方法具有物理意义明确,计算简单等优点。Based on the atomic point valence （gi） of biodegradability,a novel autocorrelation topological index （^mG） is derived in this paper. Among ^mG, ^1 G has shown good structure selectivity for substituted aromatic compounds, and an apparent correlation for the first order biodegradation dynamic constants of 10 substituted benzoic acids is established as： - lgK = 0. 591 6 ＋ 0. 0050 ^1 G, R^2 = 0. 966 4. A satisfactory equation is developed as following： - lgK = 0. 773 8 - 0. 008 3 ^0 G ＋ 0. 006 3 ^1 G, R^2 = 0. 977 5. It has been demonstrated that the method is clear in physical meaning and easy to compute.

关 键 词：原子点价 自相关拓扑指数 取代苯甲酸 生物降解性 速率常数 定量结构-生物降解相关性 

分 类 号：O621.3[理学—有机化学]