用分子形状指数、电拓扑态指数研究酚类化合物的生物降解性  

Investigation into aerobic biodegradation of substituted phenols by molecular shape indices and electrotopological state indexes

作　　者：冯长君[1] 唐自强[2] 杨伟华[1] 杨春峰[1] 

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

出　　处：《武汉科技大学学报》2007年第2期156-160,共5页Journal of Wuhan University of Science and Technology

基　　金：江苏省高校自然科学基金资助项目(05KJD150221);徐州师范大学培育课题资助项目(05PYL04)

摘　　要：计算32种取代酚的分子形状指数mK以及电性拓扑状态指数En。采用多元线性逐步回归方法,建立了这些拓扑指数与酚类化合物的CO2生成量的定量结构-生物降解相关性模型。该模型的相关系数(R)、标准偏差(S)分别为0.951及1.999,它的计算值与相应实验值基本符合,并优于已有文献的研究结果。采用该模型探讨了取代酚的好氧生物降解机理。The molecular shape indices （^mK） and electrotopological state indexes （En） of 32 substituted phenols are calculated. By using ^mK, En and multiple linear stepwise regression, a satisfactory quantitative structure-biodegradation relationship （QSBR） is developed for the CO2 values of 32 substituted phenols and used directly to estimate the CO2 values of such compounds. The correlation coefficient （R） and the standard deviation （S） of the model are 0. 951 and 1. 999, respectively. The calculated values are in sound agreement with experimental data and better than those in literature. The mechanism of aerobic hiodegradation of substituted phenols is also investigated by the model.

关 键 词：取代酚 分子形状指数 电性拓扑状态指数 CO2生成量 定量结构-生物降解相关性 

分 类 号：O625.311[理学—有机化学]