标题：Kinetics and Quantitative Structure-Activity Relationship Study on the Degradation Reaction from Perfluorooctanoic Acid to Trifluoroacetic Acid
作者：Gong, Chen; Sun, Xiaomin; Zhang, Chenxi; Zhang, Xue; Niu, Junfeng
作者机构：[Gong, Chen; Sun, Xiaomin; Zhang, Chenxi; Zhang, Xue] Shandong Univ, Environm Res Inst, Jinan 250100, Peoples R China.; [Niu, Junfeng] Beijing Norma 更多
通讯作者地址：[Sun, XM]Shandong Univ, Environm Res Inst, Jinan 250100, Peoples R China.
来源：INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
关键词：electrochemical degradation; PFOA; rate constants; quantitative; structure-activity relationship
摘要：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 similar to 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 E-C1 (C2)) are positively correlated to rate constants, while the volume (V), the energy difference between E-HOMO and E-LUMO (Delta E), and the net atomic charges on atom C-2 (Q(C2)) are negatively correlated.