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Int. J. Mol. Sci. 2015, 16(4), 8128-8141; doi:10.3390/ijms16048128

Chemical Conversion Pathways and Kinetic Modeling for the OH-Initiated Reaction of Triclosan in Gas-Phase

1
Environment Research Institute, Shandong University, Jinan 250100, China
2
Department of Resource and Environment, Binzhou University, Binzhou 256600, China
3
School of Life Sciences, Qufu Normal University, Qufu 273165, China
*
Author to whom correspondence should be addressed.
Academic Editor: Malcolm D’Souza
Received: 27 January 2015 / Revised: 17 March 2015 / Accepted: 2 April 2015 / Published: 10 April 2015
(This article belongs to the Special Issue Solution Chemical Kinetics)
View Full-Text   |   Download PDF [1205 KB, uploaded 10 April 2015]   |  

Abstract

As a widely used antimicrobial additive in daily consumption, attention has been paid to the degradation and conversion of triclosan for a long time. The quantum chemistry calculation and the canonical variational transition state theory are employed to investigate the mechanism and kinetic property. Besides addition and abstraction, oxidation pathways and further conversion pathways are also considered. The OH radicals could degrade triclosan to phenols, aldehydes, and other easily degradable substances. The conversion mechanisms of triclosan to the polychlorinated dibenzopdioxin and furan (PCDD/Fs) and polychlorinated biphenyls (PCBs) are clearly illustrated and the toxicity would be strengthened in such pathways. Single radical and diradical pathways are compared to study the conversion mechanism of dichlorodibenzo dioxin (DCDD). Furthermore, thermochemistry is discussed in detail. Kinetic property is calculated and the consequent ratio of kadd/ktotal and kabs/ktotal at 298.15 K are 0.955 and 0.045, respectively. Thus, the OH radical addition reactions are predominant, the substitute position of OH radical on triclosan is very important to generate PCDD and furan, and biradical is also a vital intermediate to produce dioxin. View Full-Text
Keywords: triclosan; reaction mechanism; kinetic property; formation of PCDD and PCB triclosan; reaction mechanism; kinetic property; formation of PCDD and PCB
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Zhang, X.; Zhang, C.; Sun, X.; Kang, L.; Zhao, Y. Chemical Conversion Pathways and Kinetic Modeling for the OH-Initiated Reaction of Triclosan in Gas-Phase. Int. J. Mol. Sci. 2015, 16, 8128-8141.

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