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Int. J. Mol. Sci. 2014, 15(8), 14153-14165; doi:10.3390/ijms150814153

Kinetics and Quantitative Structure—Activity Relationship Study on the Degradation Reaction from Perfluorooctanoic Acid to Trifluoroacetic Acid

1
Environment Research Institute, Shandong University, Jinan 250100, China
2
State Key Laboratory of Water Environment Simulation, School of Environment, Beijing Normal University, Beijing 100875, China
*
Authors to whom correspondence should be addressed.
Received: 1 March 2014 / Revised: 5 June 2014 / Accepted: 19 July 2014 / Published: 14 August 2014
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Abstract

Investigation of the degradation kinetics of perfluorooctanoic acid (PFOA) has been carried out to calculate rate constants of the main elementary reactions using the multichannel Rice-Ramsperger-Kassel-Marcus theory and canonical variational transition state theory with small-curvature tunneling correction over a temperature range of 200~500 K. The Arrhenius equations of rate constants of elementary reactions are fitted. The decarboxylation is role step in the degradation mechanism of PFOA. For the perfluorinated carboxylic acids from perfluorooctanoic acid to trifluoroacetic acid, the quantitative structure–activity relationship of the decarboxylation was analyzed with the genetic function approximation method and the structure–activity model was constructed. The main parameters governing rate constants of the decarboxylation reaction from the eight-carbon chain to the two-carbon chain were obtained. As the structure–activity model shows, the bond length and energy of C1–C2 (RC1–C2 and EC1–C2) are positively correlated to rate constants, while the volume (V), the energy difference between EHOMO and ELUMOE), and the net atomic charges on atom C2 (QC2) are negatively correlated. View Full-Text
Keywords: electrochemical degradation; PFOA; rate constants; quantitative structure-activity relationship electrochemical degradation; PFOA; rate constants; quantitative structure-activity relationship
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Gong, C.; Sun, X.; Zhang, C.; Zhang, X.; Niu, J. Kinetics and Quantitative Structure—Activity Relationship Study on the Degradation Reaction from Perfluorooctanoic Acid to Trifluoroacetic Acid. Int. J. Mol. Sci. 2014, 15, 14153-14165.

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