The integration of photocatalysis and biological treatment provides an effective strategy for controlling antibiotic contamination, which requires precise monitoring of toxicity changes during the photocatalytic process. In this study, nanoscale TiO2 (P25) was employed to degrade tetracycline (TC) under full-spectrum irradiation, with O2 identified as a crucial reactant for the generation reactive oxygen species (ROS). The toxicity simulation results of the degradation intermediates were closely correlated with the predictions of T.E.S.T software. By analyzing the content of intermediates under different experimental conditions, we developed a machine learning model utilizing the random forest algorithm with a correlation coefficient of R2 = 0.878 and a mean absolute error of MAE = 0.02. The model can track the changes of photocatalytic intermediates, in combination with toxicity simulation, which facilitates the prediction of toxicity at different degradation stages, thus allowing selection of the optimal timing of biological treatment interventions.
Constructing a chemical bond between the catalysts’ interfaces can establish a fast electron diffusion path and improve interfacial charge transport, thus produce a high efficiency in the catalytic field. We innovatively incorporate the humic acid (HA) and SrBi 2 B 2 O 7 (SBBO) to degrade oxytetracycline (OTC) under ball milling (BM), the degradation efficiency of OTC for SBBO/HA under BM is 93.17 % and its pseudo-first-order kinetic constant is 0.0434 min −1 , being 1.41 times than the sum of rate constant for HA (0.00826 min −1 ) and SBBO (0.0225 min −1 ), and 5.26 times than that for BaTiO 3 (0.00825 min −1 ), illustrating their outstanding synthetic effect of SBBO and HA on piezoelectric degradation of OTC. The mechanism of enhanced piezoelectric activity was attributed to the B-N bond which enhances the local polarized electric field improving electron transfer and contributes to the generation of •O 2 – and •OH. The possible degradation pathways involving bonds cleavage, ring-opening, and dehydroxylation process were proposed based on LC-MS and Fukui index calculation. The toxicity of intermediates generated during the piezoelectric catalysis was predicted and investigated by T.E.S.T. software and mung bean growth. This study provides a new technology of enhancing piezoelectric catalytic activity by combining HA, SBBO and BM and clarifies the mechanism in detail.
In the study, an efficient ‘1 + 1 > 2′ synergistic coupling system driven by visible light consisting of mesoporous g-C 3 N 4 (MCN) and persulfate (PS)was constructed. The free radical transformation, electron transfer and non-covalent interaction between the MCN layer and PS in the system were explored via experiments and DFT calculations. The similarity for the fate of the seven β-lactam antibiotics with typical structures in the oxidation system was studied systematically in depth. First, the consistencies and differences of the seven antibiotics were summarized from three aspects: three-dimensional structures, electron cloud distributions, and the vulnerable sites. Notably, the selective differential degradation of β-lactam antibiotics in the MCN/PS system was speculated to be related with the molecular ionization potential (MIP), as a key index to describe the difficulty of oxidation. The distribution relationship between MIP and the oxidation kinetic constant ( K ) was explored and showed the following trend: a higher MIP indicates a weaker ability to provide electrons, and this leads to a greater resistance to oxidative degradation. In total, four main oxidation pathways of β-lactam antibiotics were systematically summarized combining HPLC-QTOF-MS and the simplified Fukui function calculation. The toxicity assessment of intermediate products provided by the T.E.S.T software of USEPA also shows a decreasing trend in the oxidation process. In the end, the superior practicability and stability of the MCN/PS system was verified by complex environment simulation and cyclic test. This research clarified the selective differential degradation mechanism of β-lactam antibiotics and provided a possible idea for the effective removal of refractory organic pollutants in water.
危险品化学品经营许可证（带存储）