Abstract
This work focuses on the process development of membrane-assisted solvent extraction of hydrophobic compounds such as monoterpenes. Beginning with the choice of suitable solvents, quantum chemical calculations with the simulation tool COSMO-RS were carried out to predict the partition coefficient (logP) of (S)-(+)-carvone and terpinen-4-ol in various solvent–water systems and validated afterwards with experimental data. COSMO-RS results show good prediction accuracy for non-polar solvents such as n-hexane, ethyl acetate and n-heptane even in the presence of salts and glycerol in an aqueous medium. Based on the high logP value, n-heptane was chosen for the extraction of (S)-(+)-carvone in a lab-scale hollow-fibre membrane contactor. Two operation modes are investigated where experimental and theoretical mass transfer values, based on their related partition coefficients, were compared. In addition, the process is evaluated in terms of extraction efficiency and overall product recovery, and its biotechnological application potential is discussed. Our work demonstrates that the combination of in silico prediction by COSMO-RS with membrane-assisted extraction is a promising approach for the recovery of hydrophobic compounds from aqueous solutions.
Highlights
Terpenes are a large class of naturally occurring hydrocarbon compounds
Our work demonstrates that the combination of in silico prediction by COSMO-RS with membrane-assisted extraction is a promising approach for the recovery of hydrophobic compounds from aqueous solutions
Suitable solvents for the extraction were screened in terms of partition coefficients ab initio with the predictive tool COSMO-RS for the monoterpenes (S)(+)-carvone and terpinen-4-ol
Summary
Terpenes are a large class of naturally occurring hydrocarbon compounds. They are mostly produced in plant cells as secondary metabolites and have vast structural variety and diverse properties [1]. Liquid–liquid extraction processes are mostly based on the mixer-settler principle, in which the mass transfer of the solute is achieved by dispersion of two immiscible phases, followed by a settling step for phase separation This dispersive technique has disadvantages especially in biotechnological application. Continuous liquid–liquid extraction of hydrophobic compounds from an aqueous phase to an organic phase can be performed at the interface of a solid membrane This membrane-assisted extraction or pertraction, reviewed by several authors logP solvent target molecule/ solvent charge density surface modelling screening/ validation process implementation. Two operation modes were evaluated in terms of efficiency, product recovery and their mass transfer, based on the a priori determined experimental and simulated partition coefficients The potential of this process for biotechnological application is discussed and a brief prospect on the process’s benefit concerning green separation is given
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