In Situ Product Recovery of β-Ionone from a Fermentation Broth: Computational Solvent Selection and Process Design of Its Extraction and Purification

Flavors and fragrances are important compounds used in the food, cosmetic, and pharmaceutical industries. They have an added value in the market when obtained through natural processes instead of synthetic routes. β-Ionone raises special interest if produced through a biotechnological process with genetically modified Sacharomyces cerevisiae, which is considered a natural production alternative. The main problem is that β-ionone is toxic to S. cerevisiae when its concentration increases in the fermentation broth. However, an in situ liquid–liquid extraction can alleviate the toxicity problem by removing the solute when it is produced. Thus, a screening of 6012 solvents for liquid–liquid extraction was performed by predicting the partition coefficient of β-ionone between an aqueous and an extracting organic phase using COSMO-RS. The best solvents for β-ionone extraction were selected after evaluating several parameters like solvent–water mutual solubility, solute extraction capacity, boiling temperature, thermophysical properties, and life cycle assessment of the solvent. The process was simulated and optimized in Aspen Plus V10 where in situ extraction was considered as a liquid–liquid extraction unit and the purification as two distillation towers in series. Then, a multicriteria decision-making analytical hierarchy process was performed based on the screening and simulation results with a subsequent sensitivity analysis. Finally, extracting solvents selected with the previous methodology were 2-methyl-2-butanol, 2-methyl-3-butene-2-ol, methyl isobutyl ketone, 1-pentanol, 1-octanol, myrcene, and n-decane, which were compared with the performance of dodecane, the benchmark extracting solvent used in the literature. Branched alcohols appear as a promising family of compounds for extracting β-ionone from aqueous phases.