Adsorptive removal of pharmaceutical contaminants from water using ZIF-based materials: mechanisms, performance, and emerging machine learning approaches

The increasing presence of pharmaceutical micropollutants in aquatic systems has intensified efforts to develop efficient adsorbents. Zeolitic imidazolate frameworks (ZIFs), a versatile subclass of metal–organic frameworks (MOFs), have attracted growing attention due to their high surface areas, tunable pore structures, and adaptable surface chemistry. This review provides a focused synthesis of recent advances (primarily 2020–2026) in the adsorptive removal of pharmaceuticals using ZIF-based materials. Unlike predominantly material-centered review articles, this work is structured around major pharmaceutical classes, including antibiotics, non-steroidal anti-inflammatory drugs, analgesics, antiepileptics, endocrine-disrupting compounds, and highly water-soluble drugs, thereby enabling a clearer evaluation of how molecular structure, ionization behavior, and physicochemical properties govern ZIF adsorption performance. Crystal topology, synthesis strategies, structural modification routes, and composite design are related to adsorption behavior across these drug categories. Mechanistic interpretations are comparatively discussed, highlighting the interplay of electrostatic interactions, hydrogen bonding, π–π stacking, hydrophobic effects, and metal–ligand coordination under varying water chemistries. Kinetic and isotherm modeling practices, thermodynamic analyses, regeneration performance, and aqueous stability are evaluated alongside benchmarking against non-ZIF adsorbents. In addition, emerging machine-learning approaches for adsorption prediction are reviewed with attention to dataset limitations and descriptor selection. By combining drug-class analysis, comparative modeling discussion, benchmarking, and identification of underexplored pharmaceutical categories, this review outlines practical considerations and research priorities for advancing ZIF-based materials toward reliable pharmaceutical wastewater treatment applications.