title: QSAR models for degradation of organic pollutants in ozonation process under acidic condition.
abstract: Although some researches about the degradation of organic pollutants have been carried out during recent years, reaction rate constants are available only for homologue compounds with similar structures or components. Therefore, it is of great significance to find a universal relationship between reaction rate and certain parameters of several diverse organic pollutants. In this study, removal ratio and kinetics of 33 kinds of organic substances were investigated by ozonation process, including azo dyes, heterocyclic compounds, ionic compounds and so on. Most quantum chemical parameters were conducted by using Gaussian 09 at the DFT B3LYP/6-311G level, including μ, q H(+), q(C)minq(C)max, ELUMO and EHOMO. Other descriptors, bond order (BO) as well as Fukui indices (f(+), f(-) and f(0)), were calculated by Material Studio 6.1 at Dmol(3)/GGA-BLYP/DNP(3.5) basis for each organic compound. The recommended model for predicting rate constants was lnk'=1.978-95.484f(0)x-3.350q(C)min+38.221f(+)x, which had the squared regression coefficient R(2)=0.763 and standard deviation SD=0.716. The results of t test and the Fisher test suggested that the model exhibited optimum stability. Also, the model was validated by internal and external validations. Recommended QSAR model showed that the highest f(0) value of main-chain carbons (f(0)x) is more closely related to lnk' than other quantum descriptors.
authors: School of Environmental Science and Engineering, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China.
authors: Huicen
authors: H
authors: Zhu
authors: School of Environmental Science and Engineering, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China.
authors: Weimin
authors: W
authors: Guo
authors: School of Environmental Science and Engineering, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China. Electronic address: zmshen@sjtu.edu.cn.
authors: Zhemin
authors: Z
authors: Shen
authors: School of Environmental Science and Engineering, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China.
authors: Qingli
authors: Q
authors: Tang
authors: School of Environmental Science and Engineering, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China.
authors: Wenchao
authors: W
authors: Ji
authors: School of Environmental Science and Engineering, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China.
authors: Lijuan
authors: L
authors: Jia
mesh_terms: D002244:Carbon / Q000737:chemistry; D004785:Environmental Pollutants / Q000737:chemistry*; D007700:Kinetics; D008956:Models, Chemical; D009930:Organic Chemicals / Q000737:chemistry*; D010126:Ozone / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis
chemical_list: D004785:Environmental Pollutants; D009930:Organic Chemicals; D010126:Ozone; D002244:Carbon
keywords: Fukui indices; Organic pollutants; Ozonation process; QSAR; Quantum chemistry; Reaction pathway