Predicting the essential oil composition in supercritical carbon dioxide extracts from hop pellets using mathematical modeling

Supercritical fluid extraction from hops (Humulus lupulus L.) can be used to extract essential oil for the flavoring of beer. With a special focus on the oil composition being linked to the hop aroma, the influence of pressure and temperature on the extraction kinetics of seven oil components (??-myrcene, ??-humulene, ??-caryophyllene, 2-methylbutyl isobutyrate, undecanone, linalool, and ??-pinene) is analyzed and modeled in this article. Supercritical CO2 extraction from hop pellets was conducted at pressure-temperature combinations of 90/100/110 bar and 40/45/50 ???C. The extract composition over time, analyzed by gas chromatography, was used for the parameterization of two existing mechanistic models: an internal-mass-transfer-control (IMTC), and a broken-and-intact-cells (BIC) model. The IMTC model was found to effectively describe most extraction kinetics and hence applied in this study. In contrast to previous studies, the IMTC model parameters were not only fitted to individual extraction curves from different experiments but also correlated to temperature and pressure as a further step towards model-based prediction. Using the parameterized model, the extract composition was predicted at 95 bar/48 ???C, 105 bar/42 ???C, and 105 bar/48 ???C. Extraction yields were found to be higher at lower temperatures and higher pressures in general. The sensitivity towards pressure was observed to differ between components and to be particularly higher for ??-myrcene compared with ??-humulene. Changes of the essential oil composition with a variation in pressure and temperature were predicted correctly by the model with a mean relative deviation from experimental data of 11.7% (min. 1.2%, max. 36.2%).