Next Article in Journal
Modulation of Nitrosative Stress via Glutathione-Dependent Formaldehyde Dehydrogenase and S-Nitrosoglutathione Reductase
Next Article in Special Issue
A Combined Experimental and Computational Study of Vam3, a Derivative of Resveratrol, and Syk Interaction
Previous Article in Journal
Genetic Breeding and Diversity of the Genus Passiflora: Progress and Perspectives in Molecular and Genetic Studies
Previous Article in Special Issue
Computational Study on Substrate Specificity of a Novel Cysteine Protease 1 Precursor from Zea mays
Article

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.
Int. J. Mol. Sci. 2014, 15(8), 14153-14165; https://0-doi-org.brum.beds.ac.uk/10.3390/ijms150814153
Received: 1 March 2014 / Revised: 5 June 2014 / Accepted: 19 July 2014 / Published: 14 August 2014
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
Show Figures

Graphical abstract

MDPI and ACS Style

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. https://0-doi-org.brum.beds.ac.uk/10.3390/ijms150814153

AMA Style

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. International Journal of Molecular Sciences. 2014; 15(8):14153-14165. https://0-doi-org.brum.beds.ac.uk/10.3390/ijms150814153

Chicago/Turabian Style

Gong, Chen, Xiaomin Sun, Chenxi Zhang, Xue Zhang, and Junfeng Niu. 2014. "Kinetics and Quantitative Structure—Activity Relationship Study on the Degradation Reaction from Perfluorooctanoic Acid to Trifluoroacetic Acid" International Journal of Molecular Sciences 15, no. 8: 14153-14165. https://0-doi-org.brum.beds.ac.uk/10.3390/ijms150814153

Find Other Styles

Article Access Map by Country/Region

1
Only visits after 24 November 2015 are recorded.
Back to TopTop