Data from: Membrane-assisted extraction of monoterpenes: from in-silico solvent screening towards biotechnological process application

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 nonpolar solvents like n-hexane, ethyl acetate and n-heptane even in the presence of salts and glycerol in aqueous medium. Based on the high logP value, n-heptane was chosen for the extraction of (S)-(+)-carvone in a lab-scale hollow-fiber 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 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.

本研究聚焦于单萜类等疏水化合物的膜辅助溶剂萃取工艺开发。研究伊始，先筛选适宜溶剂，借助COSMO-RS模拟工具开展量子化学计算，以预测(S)-(+)-香芹酮与4-萜烯醇在多种溶剂-水体系中的分配系数（logP），并通过实验数据对预测结果进行验证。COSMO-RS的预测结果显示，即便水介质中存在盐类与甘油，其对正己烷、乙酸乙酯、正庚烷等非极性溶剂的预测精度仍较为可观。基于较高的分配系数值，研究选用正庚烷作为萃取溶剂，在实验室规模的中空纤维膜接触器中开展(S)-(+)-香芹酮的萃取实验。本研究探究了两种操作模式，对比了基于对应分配系数的实验传质数据与理论传质数据。此外，本研究从萃取效率与总产物回收率层面评估了该工艺，并讨论了其生物技术应用潜力。本研究证实，将COSMO-RS的硅基预测与膜辅助萃取相结合，是从水溶液中回收疏水化合物的颇具前景的途径。