Shandong Key Laboratory of Water Pollution Control and Resource Reuse, School of Environmental Science and Engineering, Shandong University, Qingdao, Shandong, 266237, China.
Shandong Key Laboratory of Environmental Processes and Health, School of Environmental Science and Engineering, Shandong University, Qingdao, Shandong, 266237, China.
Environ Sci Process Impacts. 2024 Aug 14;26(8):1417-1428. doi: 10.1039/d4em00210e.
Tetracycline (TC) and Cu(II) coexist commonly in various waters, which may infiltrate into the subterranean environment through runoff and leaching, resulting in substantial ecological risks. However, the underlying mechanisms why Cu(II) affects the transport of TC in porous media remain to be further explored and supported by more evidence, especially the role of complexation. In this study, the transport of TC with coexisting Cu(II) was comprehensively explored with column experiments and density functional theory (DFT) calculation. At natural environmental concentrations, Cu(II) significantly inhibited the transport of TC in the quartz sand column. Cu(II) augmented the retention of TC in the column mainly electrostatic force and complexation. The interaction between TC and TC-Cu complexes on the surface of SiO was investigated with first-principles calculations for the first time. There were strong van der Waals forces and coordination bonds on the surface of complexes and SiO, leading to higher adsorption energy than that of TC and inhibiting its penetration. This study offers novel insights and theoretical framework for the transport of antibiotics in the presence of metal ions to better understand the fate of antibiotics in nature.
四环素 (TC) 和 Cu(II) 在各种水体中普遍共存，它们可能通过径流和淋滤渗透到地下环境中，从而带来巨大的生态风险。然而，Cu(II) 如何影响 TC 在多孔介质中传输的潜在机制仍需要进一步探索和更多证据支持，特别是配合作用的影响。在这项研究中，通过柱实验和密度泛函理论 (DFT) 计算全面探讨了共存 Cu(II) 对 TC 传输的影响。在自然环境浓度下，Cu(II) 显著抑制了 TC 在石英砂柱中的迁移。Cu(II) 通过静电力和配合作用增强了 TC 在柱中的保留。首次通过第一性原理计算研究了 TC 和 TC-Cu 配合物在 SiO 表面的相互作用。在配合物和 SiO 表面存在强烈的范德华力和配位键，导致吸附能高于 TC，从而抑制其穿透。这项研究为存在金属离子时抗生素的传输提供了新的见解和理论框架，以更好地了解抗生素在自然界中的命运。
