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J-GLOBAL ID：201702218895923337   Reference number：17A0444172

A novel model to predict gas-phase hydroxyl radical oxidation kinetics of polychlorinated compounds

ポリ塩化化合物の気相ヒドロキシルラジカル酸化速度を予測するための新しいモデル【Powered by NICT】

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Author (10)： Luo Shuang (Institute of Environmental Engineering, School of Metallurgy and Environment, Central South University, Changsha, 410083, China) ,  Luo Shuang (Chinese National Engineering Research Center for Control & Treatment of Heavy Metal Pollution, Changsha, 410083, China) ,  Wei Zongsu (Grand Water Research Institute-Rabin Desalination Laboratory, Wolfson Faculty of Chemical Engineering, Technion-Israel Institute of Technology, Technion City, Haifa, 32000, Israel) ,  Spinney Richard (Department of Chemistry and Biochemistry, The Ohio State University, Columbus, OH, 43210, United States) ,  Yang Zhihui (Institute of Environmental Engineering, School of Metallurgy and Environment, Central South University, Changsha, 410083, China) ,  Yang Zhihui (Chinese National Engineering Research Center for Control & Treatment of Heavy Metal Pollution, Changsha, 410083, China) ,  Chai Liyuan (Institute of Environmental Engineering, School of Metallurgy and Environment, Central South University, Changsha, 410083, China) ,  Chai Liyuan (Chinese National Engineering Research Center for Control & Treatment of Heavy Metal Pollution, Changsha, 410083, China) ,  Xiao Ruiyang (Institute of Environmental Engineering, School of Metallurgy and Environment, Central South University, Changsha, 410083, China) ,  Xiao Ruiyang (Chinese National Engineering Research Center for Control & Treatment of Heavy Metal Pollution, Changsha, 410083, China)
Material： Chemosphere  (Chemosphere. Science for Environmental Technology)
Volume： 172  Page： 333-340  Publication year： 2017 
JST Material Number： E0843A  ISSN： 0045-6535  Document type： Article
Article type： 原著論文  Country of issue： United Kingdom (GBR)  Language： ENGLISH (EN)

Abstract/Point： In this study, a novel model b...

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Thesaurus term： *oxidation ,  predictability ,  prediction model ,  quantum chemistry ,  *gas phase ,  Quantitative Structure-Activity Relationship ,  chlorination (chemical reaction) ,  fast computation ,  controlled index term ,  polychlorinated biphenyl ,  HOMO ,  *Hydroxyl Radical ,  polarizability ,  rate constant ,  *oxidation rate ,  model

Author keywords (6)： Polychlorinated compounds ,  Second-order rate constants ,  Polarizability ,  Hammett constant ,  Meta-substituents ,  QSAR

JST classification (1)： Other pollutants  (SB05040W)

Terms in the title (5)： 気相 ,  ヒドロキシルラジカル ,  酸化速度 ,  予測 ,  モデル