Adsorption of antibiotic cefazolin in organoclay fixed-bed column: characterization, mathematical modeling, and DFT-based calculations.

Cefazolin (CFZ) is an antibiotic widely used in veterinary and human medicine that has been detected in high residual levels in the environment and is therefore considered an emerging contaminant. This work evaluated the adsorption of this contaminant by Spectrogel® type C organoclay, in continuous mode using a fixed-bed column. The fluid dynamics and the effect of the CFZ concentration were evaluated. In addition, prior and post-process organoclay were characterized. The continuous system under the conditions of C 0  = 0.3 mmol/L and Q = 0.1 mL/min presented lower values of mass transfer zone (5.88 cm), whereas the system with C 0  = 0.5 mmol/L and Q = 0.1 mL/min achieved higher CFZ adsorption capacity (20 µmol/g). Phenomenological and mass-transfer models were applied to the experimental data. The dual-site diffusion (DualSD) model better described the breakthrough (BTC) data. Furthermore, density functional theory (DFT) calculation was performed at the molecular level to provide a better comprehension of CFZ adsorption.