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环境化学  2015 

酚类物质臭氧氧化降解的定量构效关系

Keywords: 臭氧氧化,,遗传算法,偏最小二乘算法,人工神经网络

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Abstract:

测定了23种酚的臭氧氧化速率,分别采用遗传算法(GA)结合偏最小二乘法(PLS)、遗传算法结合人工神经网络(ANN)建立了酚类物质臭氧氧化速率的定量构效关系(QSAR)模型.研究表明,臭氧氧化酚的速率可用伪一级反应速率模型描述,苯环上取代基得失电子的能力对酚的氧化速率影响较大.基于GA-PLS算法建立的QSAR模型为lgk=3.439-0.206lgP(辛醇-水分配系数对数值)+0.122×pKa(解离常数)+0.3464χpc(四阶路径/簇分子连接性指数)-0.0236qC-(碳原子所带最大负电荷).基于GA-ANN算法建立的QSAR模型含有参数lgP、4χpc、pKa和α(平均分子极化率).留一法交叉验证结果表明,基于GA-ANN算法建立的模型比基于GA-PLS算法建立的模型具有更好的稳健性.QSAR研究表明,酚的臭氧氧化速率与电子云分布以及苯环上取代基的性质密切相关,另外,水的溶剂化作用对酚的氧化速率也有显著影响.

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