分子连接性指数与羟基自由基反应活性定量关系

Quantitative structure-activity relationships in hydroxyl radical reactions of organic chemicals

羟基自由基反应是水处理工程高级氧化工艺 (AOP)技术的化学基础 .以分子拓扑学邻接矩阵为基础 ,编写了分子连接性指数 (MCI)的计算程序 ,并采用多元线性逐步回归分析方法开发出有机化学品羟基自由基反应活性的定量构效关系 (QSAR)研究软件 .该软件经对多种不同结构有机化合物MCI计算检验正确 ,用于有机化学品中取代酚类、烷烃、醇类以及有机羧酸类化合物的羟基自由基反应活性QSAR研究 ,结果满意 .

Hydroxyl radical reaction is the chemical base of the Advanced Oxidation Process (AOP) for water treatment. By using the molecular connectivity index (MCI) and multiple linear stepwise regression, the computation procedure of quantitative structure-activity relationships (QSARs) has been developed for hydroxyl radical reactions of organic chemicals. The MCI value was calculated based on the adjacency matrix of molecular topology, and checked by different kinds of organic compounds. The procedure has be used in QSAR study of organic chemicals, such as substituted phenols, alikeness, alcohols, and dicaboxylic acids. Good results show that it is valuable for the engineering design of water treatment by using advanced oxidation process.