Development of a QSAR model using the ANN method for the oxidation of organic contaminants by sulfate radical

摘要：

A new way to our knowledge, the development of a structure/reactivity relationship for reactions of organic compounds with sulfate radical anion (SO4·-)is introduced.An empirical model is used to relate the structure of the organic molecule and the second-order rate constants (kSO-) of the molecule reacting with SO4-.In this study,a quantitative structure activity relationship (QSAR) model was developed using an artificial neural network (ANN) approach with constitutional, geometrical, electrostatic, and quantum chemical descriptors.

作者: Tiantian Ye Shuang Luo Zhihui Yang Ruiyang Xiao

作者单位: Institute of Environmental Engineering, School of Metallurgy and Environment, Central South University, Changsha, China, 410083;Chinese National Engineering Research Center for Control & Treatment of Heavy Metal Pollution, Changsha, China, 410083

会议类型: 国内会议

会议名称: 中国化学会第十三届全国水处理化学大会暨海峡两岸水处理化学研讨会

会议地点: 南京

会议语种:英文

页码: 263-263

在线出版日期: 2016-04-22（万方平台首次上网日期，不代表论文的发表时间）