应用拓扑指数研究氯代苯酚化合物结构与活(毒)性的相关性  

Correlation Study on Structures and Activities (Toxicity) of Chlorophenols with Topological Indices

作　　者：周享春[1] 余训爽[1] 

机构地区：[1]长江大学化学与环境工程学院,湖北荆州434020

出　　处：《长江大学学报（自然科学版）》2005年第1期31-33,i003,共4页Journal of Yangtze University(Natural Science Edition)

摘　　要：根据分子中原子的结构特征和键的连接性,提出了新的结构信息指数和取代基染色指数计算方法,并利用所计算的指数,运用逐步回归分析方法和最佳变量子集算法对变量进行压缩,进行了20个氯代苯酚与水生动物发光菌毒性相关性分析;分析表明,氯代苯酚化合物对水生动物发光菌的毒性作用与其分子的体积、取代基的位置和多少有关,苯环上的氯原子越多对水生动物发光菌的毒性也就越大;新方法计算结果与前人其他方法计算结果和实验数据相比,偏差非常小,说明新方法计算结果可靠。A novel structure information index (mYt) based on the valence delta δiY of the structural characteristic bonding atom I and substituting dyeing index (L) are derived in this paper. It is found that mYt and L have a good structure selectivity to these compounds and a correlation to the bioactivity (bio-toxicity). For this new method, calculation is convenient and the result is accurate and has clear physical significance. The topological indices have been used in QSAR study of chlorophenols and the algorithms of “Stepwise regression” and “Leaps and bounds regression” are performed for the selection of variables. The results obtained by using the multiregression are better.

关 键 词：氯代苯酚 结构信息指数 取代基染色指数 生物活(毒)性 发光菌 

分 类 号：X503.2[环境科学与工程—环境工程] X132