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Computational analysis of the solvation of coffee ingredients in aqueous ionic liquid mixtures.

ABSTRACT: In this paper, we investigate the solvation of coffee ingredients including caffeine, gallic acid as representative for phenolic compounds and quercetin as representative for flavonoids in aqueous mixtures of the ionic liquid 1-ethyl-3-methylimidazolium acetate [C₂mim][OAc] at various concentrations. Due to the anisotropy of the solutes we show that classical Kirkwood-Buff theory is not appropriate to study solvation effects with increasing ionic liquid content. However, excess coordination numbers as well as the mean residence time of solvent molecules at the surface of the solutes can be determined by Voronoi tessellation. Since the volume of the hydration shells is also available by this method, solvation free energies will be discussed as a function of the ionic liquid concentration to yield a physical meaningful picture of solvation for the anisotropic solutes. Hydrogen bonding capabilities of the solutes and their relevance for experimental extraction yields from spent coffee grounds are also discussed.

SUBMITTER: Zeindlhofer V

PROVIDER: S-EPMC5361174 | biostudies-literature | 2017 Jan

REPOSITORIES: biostudies-literature

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Computational analysis of the solvation of coffee ingredients in aqueous ionic liquid mixtures.

Zeindlhofer Veronika V Khlan Diana D Bica Katharina K Schröder Christian C Schröder Christian C

RSC advances 20170101 6

In this paper, we investigate the solvation of coffee ingredients including caffeine, gallic acid as representative for phenolic compounds and quercetin as representative for flavonoids in aqueous mixtures of the ionic liquid 1-ethyl-3-methylimidazolium acetate [C<sub>2</sub>mim][OAc] at various concentrations. Due to the anisotropy of the solutes we show that classical Kirkwood-Buff theory is not appropriate to study solvation effects with increasing ionic liquid content. However, excess coordi ...[more]

PMID: 28496974

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Project description:Fluoroquinolones (FQs) and Non-Steroidal Anti-Inflammatory Drugs (NSAIDs) are two classes of Active Pharmaceutical Ingredients (APIs), widespreadly used in human healthcare and as veterinary drugs, and that have been found throughout the water cycle in the past years. These two classes of APIs are commonly present in aqueous streams in concentrations ranging from ng.L-1 to µg.L-1. Despite such low concentrations, these contaminants tend to bioaccumulate, leading to serious environmental and health issues after chronic exposure. The low concentrations of FQs and NSAIDs in aqueous media also render their difficult identification and quantification, wich may result in an unefficient evaluation of their environmental impact and persistence. Therefore, the development of alternative pre-treatment techniques for their extraction and concentration from aqueous samples is a crucial requirement. In this work, liquid-liquid systems, namely ionic-liquid-based aqueous biphasic systems (IL-based ABS), were tested as simultaneous extraction and concentration platforms of FQs and NSAIDs. ABS composed of imidazolium-, ammonium- and phosphonium-based ILs and a citrate-based salt (C6H5K3O7) were evaluated for the single-step extraction and concentration of three FQs (ciprofloxacin, enrofloxacin and norfloxacin) and three NSAIDs (diclofenac, naproxen and ketoprofen) from aqueous samples. Outstanding one-step extraction efficiencies of APIs close to 100% were obtained. Furthermore, concentration factors of both FQs and NSAIDs were optimized by an appropriate manipulation of the phase-forming components compositions to tailor the volumes of the coexisting phases. Concentration factors of 1000-fold of both FQS and NSAIDs were obtained in a single-step, without reaching the saturation of the IL-rich phase. The concentration of APIs up to the mg.L-1 allowed their easy and straightforward identification and quantification by High-Performance Liquid Chromatography (HPLC) coupled to an UV detector, as shown either with model aqueous samples or real wastewater effluent samples.

Dataset Information

Computational analysis of the solvation of coffee ingredients in aqueous ionic liquid mixtures.

Publications

Computational analysis of the solvation of coffee ingredients in aqueous ionic liquid mixtures.

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