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首页> 美国卫生研究院文献>Royal Society Open Science >Membrane-assisted extraction of monoterpenes: from in silico solvent screening towards biotechnological process application
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Membrane-assisted extraction of monoterpenes: from in silico solvent screening towards biotechnological process application

机译：膜辅助提取单萜类化合物：从计算机溶剂筛选到生物技术工艺应用

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摘要

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.
机译：这项工作的重点是开发疏水性化合物（如单萜）的膜辅助溶剂萃取工艺。从选择合适的溶剂开始，使用模拟工具COSMO-RS进行了量子化学计算，以预测（S）-（+）-香芹酮和萜品四醇在各种溶剂-水中的分配系数（logP）系统，并随后通过实验数据进行验证。即使在水性介质中存在盐和甘油，COSMO-RS结果也显示出对非极性溶剂（如正己烷，乙酸乙酯和正庚烷）的良好预测精度。基于高logP值，在实验室规模的中空纤维膜接触器中选择正庚烷提取（S）-（+）-香芹酮。研究了两种操作模式，其中根据它们的相关分配系数比较了实验传质值和理论传质值。此外，从提取效率和总产物回收率方面对该工艺进行了评估，并讨论了其生物技术应用潜力。我们的工作表明，将COSMO-RS的计算机模拟与膜辅助萃取相结合是从水溶液中回收疏水化合物的一种有前途的方法。

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