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Degradation mechanism study of amine collectors in Fenton process by quantitative structure-activity relationship analysis

Wang X., Liu W., Duan H., Liu W.

Physicochemical Problems of Mineral Processing

2018

Vol. 54, iss. 3

713--721

In this study, advanced oxidation processes (AOPs), Fenton process, was applied to degrade ten amine collectors. The experimental results indicated that most of the tested amines could be removed rapidly and effectively at pH=4, while the degradation of quaternary ammonium compounds was less than others. To research the Fenton oxidation process, the degradation-rate constants of amine collectors were calculated by the pseudo-second order kinetic model, then which was used as the dependent variable to establish a quantitative structure activity relationship (QSAR) model. Meanwhile, 16 molecular structure descriptors and quantum mechanical parameters for amine collectors were simulated and analyzed by using Materials Studio software. The optimum QSAR model was established based on the partial least squares regression (PLS) method and confirmed by the statistics analysis. The model revealed that hydrogen bond acceptor (HBA) and the maximum values of electrophilic attack in C atom sites (f(-)c) were the major effect factors for the degradation-rate constants of amine collector.