Photodegradation of polychlorinated biphenyls in water/nitrogen-doped silica and air/nitrogen-doped silica systems: Kinetics, mechanism and quantitative structure activity relationship (QSAR) analysis

文献类型： 外文期刊

第一作者： Cao, Wenqian

作者： Cao, Wenqian;Zhang, Shengnan;Qi, Yumeng;Guo, Ruixue;Wang, Zunyao;Qu, Ruijuan;Wu, Nannan

作者机构：

关键词： Polychlorinated biphenyls; Silica interface; Photodegradation; Reaction pathway; Substitution position of cl atoms; QSAR models

期刊名称：SCIENCE OF THE TOTAL ENVIRONMENT （ 影响因子：9.8； 五年影响因子：9.6 ）

ISSN： 0048-9697

年卷期： 2024 年 924 卷

页码：

收录情况： SCI

摘要： Developing efficient and low-cost photocatalytic materials is essential for removing polychlorinated biphenyls (PCBs). In this work, the photodegradation process of fourteen representative polychlorinated biphenyls (PCBs) in both water/nitrogen-doped SiO 2 (N-SiO 2 ) and air/N-SiO 2 systems was studied. The photodegradation kinetics of PCBs is consistent with the pseudo -first -order kinetic equation. The variation in the degradation effects of different PCBs in the two systems is primarily related to the position of the Cl substituent and the effective absorption wavelength range of PCBs. A total of fourteen intermediates for 4 ' -Dichlorobiphenyl (PCB -15), 2,2 ' ,4,4 ' ,6,6 ' -Hexachlorobiphenyl (PCB -155), and 2,2 ' ,3,3 ' ,4,4 ' ,5,5 ' ,6,6 ' -Decachlorobiphenyl (PCB -209) generated from four reaction pathways were identified based on both mass spectrometry analysis and theoretical calculations. Using the values of ln k ( k denotes pseudo -first -order kinetic constants) for the 11 PCBs in the training set and the calculated molecular and structural parameters, quantitative structure-activity relationship (QSAR) models for the two systems were constructed by using multiple linear regression (MLR) method to better understand the factors affecting the photodegradation rate of PCBs. The QSAR equations were obtained with Cl atom substitution at position 3 ( N 3 ) as the main parameter, which were ln k = -1.98 - 0.19 N 3 for the water/N SiO 2 system and ln k = -1.56 - 0.34 N 3 for the air/N-SiO 2 system, with the correlation coefficient (R 2 ) of 0.66 and 0.73, leave -one -out cross -validation ( Q 2LOO ) of 0.51 and 0.59, respectively, and bootstrapping validation coefficients ( Q 2BOOT ) values of both 0.74, confirming that the models were well fitted and showed high robustness and prediction ability. This study provides valuable insights into photocatalytic degradation studies of PCBs.

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