title: Oxytetracycline recovery from aqueous media using computationally designed molecularly imprinted polymers.
abstract: Polymers for recovery/removal of the antimicrobial agent oxytetracycline (OTC) from aqueous media were developed with use of computational design and molecular imprinting. 2-Hydroxyethyl methacrylate, 2-acrylamide-2-methylpropane sulfonic acid (AMPS), and mixtures of the two were chosen according to their predicted affinity for OTC and evaluated as functional monomers in molecularly imprinted polymers and nonimprinted polymers. Two levels of AMPS were tested. After bulk polymerization, the polymers were crushed into particles (200-1000 μm). Pressurized liquid extraction was implemented for template removal with a low amount of methanol (less than 20 mL in each extraction) and a few extractions (12-18 for each polymer) in a short period (20 min per extraction). Particle size distribution, microporous structure, and capacity to rebind OTC from aqueous media were evaluated. Adsorption isotherms obtained from OTC solutions (30-110 mg L(-1)) revealed that the polymers prepared with AMPS had the highest affinity for OTC. The uptake capacity depended on the ionic strength as follows: purified water > saline solution (0.9 % NaCl) > seawater (3.5 % NaCl). Polymer particles containing AMPS as a functional monomer showed a remarkable ability to clean water contaminated with OTC. The usefulness of the stationary phase developed for molecularly imprinted solid-phase extraction was also demonstrated. Graphical Abstract Selection of functional monomers by molecular modeling renders polymer networks suitable for removal of pollutants from contaminated aqueous environments, under either dynamic or static conditions.
authors.affiliation: Departamento de Farmacia y Tecnología Farmacéutica, R+DPharma Group (GI-1645), Facultad de Farmacia, and Health Research Institute of Santiago de Compostela (IDIS), Universidade de Santiago de Compostela, 15782, Santiago de Compostela, Spain.|Department of Pharmacy, University of Salerno, via Giovanni Paolo II, 132 I-84084, Fisciano, SA, Italy.
authors.forename: Rosalía
authors.initials: R
authors.lastname: Rodríguez-Dorado
authors.affiliation: Departamento de Química Analítica, Nutrición y Bromatología, Facultad de Química, and Health Research Institute of Santiago de Compostela (IDIS), Universidade de Santiago de Compostela, Avenida de las Ciencias s/n, 15782, Santiago de Compostela, Spain.
authors.forename: Antonia M
authors.initials: AM
authors.lastname: Carro
authors.affiliation: Cranfield Biotechnology Centre, Cranfield University, Bedford, MK45 4DT, UK.
authors.forename: Iva
authors.initials: I
authors.lastname: Chianella
authors.affiliation: Chemistry Department, College of Science and Engineering, University of Leicester, Leicester, LE1 7RH, UK.
authors.forename: Kal
authors.initials: K
authors.lastname: Karim
authors.affiliation: Departamento de Farmacia y Tecnología Farmacéutica, R+DPharma Group (GI-1645), Facultad de Farmacia, and Health Research Institute of Santiago de Compostela (IDIS), Universidade de Santiago de Compostela, 15782, Santiago de Compostela, Spain.
authors.forename: Angel
authors.initials: A
authors.lastname: Concheiro
authors.affiliation: Departamento de Química Analítica, Nutrición y Bromatología, Facultad de Química, and Health Research Institute of Santiago de Compostela (IDIS), Universidade de Santiago de Compostela, Avenida de las Ciencias s/n, 15782, Santiago de Compostela, Spain.
authors.forename: Rosa A
authors.initials: RA
authors.lastname: Lorenzo
authors.affiliation: Chemistry Department, College of Science and Engineering, University of Leicester, Leicester, LE1 7RH, UK.
authors.forename: Sergey
authors.initials: S
authors.lastname: Piletsky
authors.affiliation: Departamento de Farmacia y Tecnología Farmacéutica, R+DPharma Group (GI-1645), Facultad de Farmacia, and Health Research Institute of Santiago de Compostela (IDIS), Universidade de Santiago de Compostela, 15782, Santiago de Compostela, Spain. carmen.alvarez.lorenzo@usc.es.
authors.forename: Carmen
authors.identifier: http://orcid.org/0000-0002-8546-7085
authors.initials: C
authors.lastname: Alvarez-Lorenzo
mesh_terms: D000178:Acrylamides / Q000737:chemistry; D000327:Adsorption; D000476:Alkanesulfonates / Q000737:chemistry; D000900:Anti-Bacterial Agents / Q000302:isolation & purification*; D060587:Groundwater / Q000032:analysis; D008689:Methacrylates / Q000737:chemistry; D008958:Models, Molecular; D054802:Molecular Imprinting / Q000379:methods*; D010118:Oxytetracycline / Q000302:isolation & purification*; D058105:Polymerization; D052616:Solid Phase Extraction / Q000379:methods*; D014874:Water Pollutants, Chemical / Q000302:isolation & purification*; D018508:Water Purification / Q000379:methods*
chemical_list: D000178:Acrylamides; D000476:Alkanesulfonates; D000900:Anti-Bacterial Agents; D008689:Methacrylates; D014874:Water Pollutants, Chemical; C056288:2-acrylamido-2-methylpropanesulfonate; C005044:hydroxyethyl methacrylate; D010118:Oxytetracycline
keywords: Computational design; Groundwater remediation; Molecularly imprinted polymer; Oxytetracycline; Rebinding isotherm; Solid-phase extraction