Unraveling Ofloxacin Behavior in Aqueous Environments: Molecular Dynamics of Colloidal Formation and Surface Adsorption Mechanisms

Langmuir, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 29, 2025

Ofloxacin, a commonly prescribed antibiotic, raises serious environmental concerns due to its persistence in aquatic systems. This study offers new insights into the behavior of ofloxacin and interactions with carbon-based adsorbents aim enhancing our understanding removal mechanisms via adsorption processes. Using comprehensive computational approach, we analyzed speciation, pKa values, solubility across various pH conditions, accounting for all four microspecies, including often-overlooked neutral form. Our findings indicate that clustering water is influenced not only by but also electrostatic repulsion, dipole creation, π-π interactions. At extreme levels, primarily driven Coulombic forces strong between different molecules. Density functional theory (DFT) was employed optimize molecular structures, dynamics (MD) simulations explored among ofloxacin, water, carbon surfaces. Hybrid Reverse Monte Carlo (HRMC) were used determine disordered structure an activated cloth (ACC), specifically, KIP1200 (Dacarb company, France), use MD simulations. contains small amount oxygen (less than 2%), which supports assumption predominantly structure. Surface found vary significantly depending on The form exhibited flat surfaces, whereas zwitterionic displayed greater affinity curved On KIP1200, pH-dependent: acidic conditions enhanced reduced while decreased under basic conditions. aromatic rings combined high electronegativity fluorine atoms, played critical role facilitating through These results deepen colloid formation, diverse

Language: Английский

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Enantioseparation of ofloxacin using a liquid–liquid extraction system based on hydrophobic eutectic solvents

Separation and Purification Technology, Journal Year: 2024, Volume and Issue: 353, P. 128462 - 128462

Published: June 15, 2024

The enantioseparation of chiral drugs is a major challenge for the pharmaceutical industry as pharmacological activities enantiomers may differ, which can lead to severe secondary effects in treatment diseases. aim this study develop an platform resolution ofloxacin (OFX) using enantioselective liquid–liquid extraction (ELLE) based on hydrophobic eutectic solvent (HES) conjunction with one selector. β-Cyclodextrin (β-CD) derivatives, including β-CD, hydroxypropyl-β-cyclodextrin (HP-β-CD), carboxymethyl-β-cyclodextrin sodium salt (CM-β-CD), and sulfated-β-cyclodextrin (S-β-CD), were investigated potential selector separation (R/S-OFX), CM-β-CD proving be most promising. efficiency HES-based ELLE system was then studied, total fourteen systems evaluated HES from four groups: L-menthol: fatty acid, alcohol, acid: alcohols. Decanoic dodecanoic acid (C10 C12 acid) molar ratio 2:1 identified optimal R/S-OFX. This selected further used optimize conditions, pH, HES-water (v/v), excess response surface methodology (RSM). Under i.e., pH 3.6, (v/v) 1:2 77-fold selector, OFX selectivity (α) 3.8 ± 0.3 achieved single-step.

Language: Английский

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An overview of hydrophobic deep eutectic solvents driven liquid-phase extraction: applications and prospects

Journal of Chromatography A, Journal Year: 2025, Volume and Issue: 1748, P. 465824 - 465824

Published: Feb. 26, 2025

Language: Английский

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Phase equilibrium and mechanism analysis of trioxane in wastewater extraction by hydrophobic deep eutectic solvent

Journal of Molecular Liquids, Journal Year: 2025, Volume and Issue: 423, P. 126970 - 126970

Published: Jan. 22, 2025

Language: Английский

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