距离调和指数对有机污染物疏水性参数的预测  

Prediction of Hydrophobic Parameters for some Organic Pollutions with the Distance Harmonic Index

作　　者：陈艳[1] 冯长君[2] 

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

出　　处：《化学通报》2006年第4期277-281,共5页Chemistry

基　　金：江苏省高校自然科学基金(02KJB150008);徐州教育学院院长基金(200506hx02)资助项目

摘　　要：用相对键长代替拓扑距离,结合距离矩阵,提出了一个可以表征含多重键、杂原子的距离调和指数Te,研究了该指数与醇、醚、酯、酮等多种含氧污染物疏水参数的构效关系。结果表明,Te指数与疏水参数具有良好的相关性,且所建模型计算简单,预测值与实验值较好吻合。The distance harmonic index Te based on distance matrix D was derived and further adapted to the muhiplybonds, hcteroatom-containing compounds by using the related ratio of bond length to C-C bond length in place of the adjacent topological distance. There are good correlations between Te and hydrophobie parameters of some organic pollutions including alcohols, ethers, esters and ketones. It shows that the method possesses the advantage of easy computation. Results predicted by the model are in agreement with those of the experiment.

关 键 词：距离调和指数 醇 醚 酯 酮 疏水参数 相关性 

分 类 号：X131[环境科学与工程—环境科学]