取代苯酚和取代苯甲酸生物降解性的拓扑学

journal6 ›› 2009, Vol. 30 ›› Issue (1): 84-88.

取代苯酚和取代苯甲酸生物降解性的拓扑学

(1.徐州师范大学化学化工学院，江苏徐州 221116;2.徐州工程学院化学化工学院，江苏徐州 221006)

出版日期:2009-01-25 发布日期:2012-04-27
通讯作者: 冯长君(1954-)，男，江苏徐州人，教授，主要从事物质构效学研究.E-mail:fengcjxznu@xznu.edu.cn.
作者简介:严卫娟（1986-），女，浙江长兴人，主要从事物质构效关系研究
基金资助:
（清华大学）环境模拟与污染控制国家重点联合实验室开放基金项目（KJ2007001）；徐州师范大学培育课题（05PLY04）；徐州工程学院培育课题（XKY2008313）

Topological Study of the Biodegradability of Substituted Phenols and Benzoic Acids

(1.School of Chemistry and Chemical Engineering,Xuzhou Normal University,Xuzhou 221116，Jiangsu China;2.School of Chemistry & Chemical Engineering Xuzhou Institute of Technology,Xuzhou 221006,Jiangsu China)

Online:2009-01-25 Published:2012-04-27

摘要/Abstract

摘要：以电性拓扑指数（Ei）、改造的电性拓扑指数（EEi）及电性距离矢量（Mk）表征30种取代酚类和取代苯甲酸类化合物的分子结构.其中EEi= Ei+0.5Qj，Qj=3x-1.5y，x为化合物j中-OH的数目；y为化合物j中-COOH的数目.利用逐步回归方法建立了30种取代酚类和取代苯甲酸类化合物的生物需氧量（BOD）与3个参数（EE43，E28，M28）的数学方程：BOD% = 66.121-3.594EE43+57.028E28-15.049M28，其相关系数（R）为0.900，它们的计算值与其实验值基本吻合.经Jackknife的逐一剔除法检验，方程具有良好的稳健性与预测能力.该方程揭示了影响取代苯类化合物生物降解性的本质因素.

关键词： 电性拓扑指数, 电性距离矢量, 生物降解性, 生物需氧量, 定量构效关系

Abstract: The electrotopological state index (Ei),transformed electrotopological state index (EEi) and molecular electronegativity-distance vector (MEDV) (Mk) were used to describe the molecular structures of 30 substituted phenols and benzoic acids compounds in this paper,in which EEi= Ei+0.5Qj,Qj = 3x-1.5y,x being the number of -OH,y being the number of -COOH in molecule j.A quantitative linear relationship between biochemical oxygen demand of 30 substituted phenols and benzoic acids compounds and 3-variable model （EE43，E28，M28） was set up using a stepwise linear regression (SLR).The QSBR model is obtained as follows:BOD% = 66.121-3.594EE43+57.028E28-15.049M28,R =0.900.Using leave-one-out (LOO) of Jackknifed method,the model possessed better predictability and robustness.The calculated values were in good agreement with experimental data The equation has shed light on the essencial factors influencing the biodegradability of substituted phenols and benzoic acids compounds.

Key words: electrotopological , state , index;electronegativity-distance vector;biodegradability;biochemical oxygen demand;quantitative structure-property relationship

严卫娟, 郑萍, 洪范, 冯长君. 取代苯酚和取代苯甲酸生物降解性的拓扑学[J]. journal6, 2009, 30(1): 84-88.

YAN Wei-Juan, ZHENG Ping, HONG Fan, FENG Chang-Jun. Topological Study of the Biodegradability of Substituted Phenols and Benzoic Acids[J]. journal6, 2009, 30(1): 84-88.

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