title: The use of immobilized artificial membrane chromatography to predict bioconcentration of pharmaceutical compounds.
abstract: The potential of immobilized artificial membrane chromatography (IAM) to predict bioconcentration factors (BCF) of pharmaceutical compounds in aquatic organisms was studied. For this purpose, retention factors extrapolated to pure aqueous phase, logkw(IAM), of 27 drugs were measured on an IAM stationary phase, IAM.PC.MG type. The data were combined with retention factors on two IAM columns, IAM.PC.MG and IAM.PC.DD2 types, reported previously by our research group and correlated with logBCF values predicted by Estimation Program Interface (EPI Suite) Software. Linear models were established upon exclusion of ionic or highly hydrophilic nonionic drugs, for which a constant value of logBCF equal to 0.50 was arbitrarily assigned by EPI Suite Software. As additional physicochemical parameter BioWin5 proved to be statistically significant, expressing the decrease of bioaccumulation potential as a result of biodegradation in the aquatic environment. The constructed IAM model was successfully validated by application to a set of pharmaceuticals, whose experimental BCF values are available. Better predictions compared to EPI Suite Software were achieved for the dataset under study. Since bioconcentration process involves electrostatic interactions, IAM retention may be a better measure for BCF values, especially for ionic species, compared to octanol-water partition coefficients widely implemented in environmental sciences. The developed approach can be considered as a novel tool for the prediction of bioconcentration of pharmaceutical compounds in aquatic organisms in order to minimize further experimental assays in the future.
authors.affiliation: Laboratory of Inorganic and Analytical Chemistry, School of Chemical Engineering, National Technical University of Athens, Iroon Polytechniou 9, 157 80 Athens, Greece. Electronic address: ftsop@central.ntua.gr.
authors.forename: Fotios
authors.initials: F
authors.lastname: Tsopelas
authors.affiliation: Laboratory of Inorganic and Analytical Chemistry, School of Chemical Engineering, National Technical University of Athens, Iroon Polytechniou 9, 157 80 Athens, Greece.
authors.forename: Chrysanthos
authors.initials: C
authors.lastname: Stergiopoulos
authors.affiliation: Laboratory of Inorganic and Analytical Chemistry, School of Chemical Engineering, National Technical University of Athens, Iroon Polytechniou 9, 157 80 Athens, Greece.
authors.forename: Lamprini-Areti
authors.initials: LA
authors.lastname: Tsakanika
authors.affiliation: Laboratory of Inorganic and Analytical Chemistry, School of Chemical Engineering, National Technical University of Athens, Iroon Polytechniou 9, 157 80 Athens, Greece.
authors.forename: Maria
authors.initials: M
authors.lastname: Ochsenkühn-Petropoulou
authors.affiliation: Laboratory of Pharmaceutical Chemistry, School of Pharmacy, University of Athens, Panepistimiopolis, Zografou, 157 71 Athens, Greece.
authors.forename: Anna
authors.initials: A
authors.lastname: Tsantili-Kakoulidou
mesh_terms: D059001:Aquatic Organisms / Q000378:metabolism*; D001673:Biodegradation, Environmental; D002851:Chromatography, High Pressure Liquid / Q000379:methods; D005544:Forecasting / Q000379:methods; D016014:Linear Models; D008567:Membranes, Artificial; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D010599:Pharmacokinetics; D014018:Tissue Distribution; D014867:Water
chemical_list: D008567:Membranes, Artificial; D004364:Pharmaceutical Preparations; D014867:Water
keywords: Aquatic organisms; Bioconcentration; Electrostatic interactions; Immobilized artificial membrane chromatography; Octanol-water partitioning; Pharmaceuticals