标题:Mechanistic and kinetic studies on OH-initiated atmospheric oxidation degradation of benzo[α]pyrene in the presence of O2and NOx
作者:Dang, Juan ;Shi, Xiangli ;Hu, Jingtian ;Chen, Jianmin ;Zhang, Qingzhu ;Wang, Wenxing
作者机构:[Dang, Juan ;Shi, Xiangli ;Hu, Jingtian ;Chen, Jianmin ;Zhang, Qingzhu ;Wang, Wenxing ] Environment Research Institute, Shandong University, Jinan; 25 更多
通讯作者:Zhang, Qingzhu
来源:Chemosphere
出版年:2015
卷:119
页码:387-393
DOI:10.1016/j.chemosphere.2014.07.001
摘要:The degradation of polycyclic aromatic hydrocarbons (PAHs) in the atmosphere can lead to toxic derivatives which contribute to the carcinogenic potential of particulate organic matter. This paper aimed to investigate the mechanism of the OH-initiated oxidation degradation of benzo[α]pyrene (BaP), a cancer risk indicator. High-accuracy molecular orbital calculations were carried out, and all of the possible degradation pathways were discussed. The theoretical results were compared with the available experimental observation. The possible secondary reactions were also investigated. The rate constants of the crucial elementary steps were evaluated by using the Rice-Ramsperger-Kassel-Marcus (RRKM) theory. The dominant degradation products involve benzo[α]pyren-ol, nitro-benzo[α]pyrene, benzo[α]pyrene-7,10-dione as well as several ring-opened products such as alkyl substituted benzanthraldehyde et al. In particular, water plays an important role in the degradation pathways leading to the formation of nitro-benzo[α]pyrene. This work provides a comprehensive investigation of the OH-initiated degradation of BaP and should help to clarify its potential risk.
© 2014 Elsevier Ltd.
收录类别:EI
资源类型:期刊论文
TOP