Abstract The greatest obstacle in simulating processes involving essential oils is the small number of thermo-physical properties and experimental data available in the literature. In this work, thermodynamic models are investigated in order to predict such properties, which are requisites for the modelling and simulation of the Eucalyptus essential oil batch distillation processes. A group contribution method was used to predict the vapor pressure (CSGC-PVR) when experimental data were unavailable. Regarding the activity coefficients, a fully predictive model based on quantum calculations (COSMO-SAC) is used. Moreover, this work also uses those predicted properties in a dynamic model, capable of describing the fractionation process by batch distillation. The simulations were performed in the equation-oriented simulator EMSO to demonstrate the feasibility of the proposed method. The proposed method suggests a simulated recovery of a 98.89% eucalyptol fraction from E. globulus and a 98.53% citronellal fraction from E. citriodora.

In this work lime essential oils were extracted by hydrodistillation and supercritical carbon dioxide. In the case of hydrodistillation, the parameters evaluated were extraction time and characteristics of the plant material. In supercritical extraction, the parameters evaluated were temperature, pressure, CO2 flow, extraction time and material characteristics. Considering citral content, the best results for hydrodistillation were obtained with a distillation time of 3 hours using whole peels. The best results for supercritical extraction were found using 60ºC, 90 bar, at a CO2 flow rate of 1 mL/ min for 30 minutes using milled peels. The best yields of lime oil were obtained by hydrodistillation (5.45% w/w) and supercritical extraction (7.93% w/w) for milled peels.

This work investigates the antimicrobial activity of the Schinus molle L. leaves extracts obtained under supercritical conditions using carbon dioxide and co-solvents. Antimicrobial qualitative evaluation was carried out through the bioautography technique and the microorganisms studied were Staphylococcus aureus, Pseudomonas aeruginosas, Escherichia coli, Micrococcus luteus, and Salmonella choleraesuis. The supercritical fluid extraction was carried out in a pilot scale equipment using carbon dioxide modified by the addition of co-solvents, such as ethanol and water at 150 bar and 333 K. A mathematical modeling of the process was also performed.

Studies were carried out on solvent and supercritical extraction to obtain natural tannins. The results showed that the best co-solvent to extract tannin with CO2 supercritical was water with a concentration of 5.0% and the best trap rinse solvent was methanol.

Objective This study aims to correlate new experimental data relevant to the description of the combined evaporation/permeation process of a perfume applied onto the skin. Methods The vapor pressure data was measured by thermogravimetric analysis (TG‐DTA). The Antoine constants and the Clarke & Glew parameters were determined for the same set of fragrance molecules to describe its low vapor pressures at new temperature ranges. The permeability coefficient of a set of 14 fragrance molecules in ethanolic solution was determined by Franz diffusion cell experiments, using porcine skin. The samples were analyzed by gas chromatography with a flame ionization detector (GC/FID) and high‐performance liquid chromatography with UV visible detector (HPLC/UV). A QSAR model was proposed to correlate the experimental data. Results The Antoine constants were determined and presented low standard deviations. The Clarke & Glew physically significant parameters were obtained along with its statistical analysis. The fitting is good since the magnitude order is in accordance with the literature, associated with the low correlation between the estimated parameters and low standard deviations. The presented correlation, based on a mixture using only ethanol as solvent, showed better results than previous QSAR models with a standard relative deviation (σr) of 0.190, a standard error (SE) of 0.397, and a determination coefficient (R2) of 0.7786. Conclusion The dataset is still small compared to larger and more general QSAR models; however, it is much more specific as to the type of solvent and class of materials studied. This work represents an advance for the modeling of the perfume diffusion process since it specifies important properties that until then had been treated in a more general way.

ABSTRACT Extracts from the leaves of Psidium guajava L have been studied due to their importance as a source of natural antioxidant components with possible applications in the pharmaceutical and food industries. In this work, the sequential use of steam distillation and supercritical fluid extraction was studied to obtain the essential oil from the leaves and non-volatile compounds from the residue. The non-volatile compounds were obtained by CO2 supercritical extraction. Experiments were performed in a automated pilot-scale extractor at constant pressure of 15 MPa, at 313 K and 333 K in three different flow rate conditions. The analysis of the essential oil with GC-MS identified E-caryophyllene, β-selinene1, α-selinene, selin-11-en-4-α-ol and E-nerolidol as main compounds. Antioxidant activity was observed in all extracts. The experimental extraction curves were compared to simulated ones predicted by a mathematical model based on mass transfer principles with two adjustable parameters. The model used fitted accurately the experimental data.

A new methodology for the selective extraction of antioxidants from mate tea leaves (and decaffeinated mate tea leaves), using different natural deep eutectic systems (NADES), is reported in this paper. A fractionated extraction was carried out and the optimization of the extraction conditions such as solid/liquid ratio, temperature, time, stirring and the use of ultrasound assisted extraction (UAE) technology was performed. The results demonstrate that a sequential extraction using, in a first step, an hydrophobic system Men:Lau (2:1) and, in a second step, an hydrophilic lactic acid-based NADES, leads to two distinct extracts: the first one rich in pigments and the second one rich in polyphenols. NADES systems were able to extract 30% more of the polyphenolic components of the mate tea leaves matrices, when compared with traditional solvents/techniques. Moreover, it has been shown that the incorporation of the extract in the NADES, compared to the same extract in aqueous medium was beneficial for the stabilization of the antioxidants. It maintains their functionality at least for three months, reaching 41% more versus the extracts obtained by traditional solvents/techniques. The absence of caffeine in the extracts did not shown to have any effects on the stability results.

A green approach for the extraction of bioactive compounds from Pterocaulon polystachyum was studied. The extraction process was optimized regarding time, temperature, solid/liquid ratio and technique, either ultrasound-assisted extraction (UAE) or heating and stirring. Eleven deep eutectic solvents (DES) based on choline chloride, menthol and betaine were evaluated to identify the most effective solvent to extract bioactive compounds from P. polystachyum . The solvent was selected based on the total phenolic content (TPC) extracted. For all DES systems, their relative polarity, the water content, viscosity and density were determined. The results showed that the best extraction condition regarding extraction yield was 30 min, 40 °C, S/L ratio of 1:20 (m/m) and using UAE technique. The best DES for TPC extraction was Lac:Gly:Wat (3:1:3), with a TPC of 50.68 ± 2.87 (mg GAE/g P. polystachyum ), and the Bet:Et (1:3) DES was the best extraction system without water and lactic acid in its composition, which are two components that can directly affect cell viability in cytotoxicity assays. Additionally, using the same extraction conditions, valorization of biomass wastes after steam distillation and supercritical fluid extraction was successfully achieved. In the cytotoxicity assays towards spontaneously immortalized human keratinocyte (HaCaT) cells, certain inconclusive results were obtained for the Lac:Gly:Wat (3:1:3) extracts, mainly because the color of the extract interfered with the absorbance measurement. For Bet:Et (1:3) extracts this interference was not observed and the half-maximal effective concentration value (EC50) was determined as 227 ± 64.29 mg/mL for Bet:Et (1:3) pure solvent, and between 114 ± 9.49 and 206.9 ± 15.61 mg/mL for Bet:Et (1:3) extracts. These results suggest that the P. polystachyum extracts obtained from the different plant materials are non-toxic to cells at concentrations typically used in cosmetic applications, highlighting the potential for creating new products using an environmental-friendly process.

Deep eutectic solvents (DESs) have been studied to obtain extracts from medicinal plants, aiming for a more environmentally friendly process. Aligned with this initiative, the use of predictive thermodynamic models for screening the best solvent represents a theoretical action to reduce experimental time and cost. Therefore, this study aimed to perform and validate a relative solubility screening of 5-methoxy-6,7-methylenedioxycoumarin and prenyletin-methyl-ether at 313 K in choline chloride, menthol, and betaine-based DES, using the COSMO-RS model in COSMOThermX software. The density of DES was also predicted with a maximum error of 7.31% for this property. Ultrasound-assisted extraction (UAE) with DES at 313 K, 30 min, and a solid/liquid ratio of 1:20 (w/w) was performed to confirm the theoretical solubility results experimentally, as the extracts were analyzed through ultrafast liquid chromatography (UFLC) for coumarin content. For the results, the coumarin molecules presented intense peaks in the nonpolar region of their σ-profile, and the relative solubility screening indicated the DES Men/Lau (2:1), known for its hydrophobic nature and low polarity, as the best DES to solubilize these coumarins. Nevertheless, the UFLC results, and the complementary solubility screening of pigments, showed an interaction preference of this DES with chlorophylls instead of coumarins. This result was corroborated by spectrophotometric analysis of the extracts in UV-Vis, demonstrating that experimental validation is still mandatory in extraction processes and that predictive methodologies such as COSMO-RS should be used as guiding tools and analyzed in a greater context, considering the complexity of plant matrices in the beginning of simulations.

Abstract This study aims to find the best conditions for the extraction of Zingiber officinale essential oil using the supercritical fluid extraction (SFE), steam distillation (SD) and hydrodistillation (HD) techniques, regarding the maximum oil yield. For the HD technique is evaluated the best ratio between plant mass and water volume and for SFE and SD the pressure condition was investigated. Principal Component Analysis (PCA) was used to evaluate the similarity between the composition of the essential oil in different pressures and extraction methods. The experimental extraction curve was plotted and three different mathematical models were used to fit the data for SD and SFE methods, obtaining the relevant mass transfer parameters. The essential oil compounds were identified by gas chromatography coupled with mass spectrometry (GC-MS), being α-zingiberene the main component with different contents (from 11.9 to 28.9%). The best condition for the SFE was 100 bar, 40 °C (0.0508 goil/gplant) with 19.34% of α-zingiberene; for the SD, 3 bar (133 °C) (0.00616 goil/gplant) with 28.9% of α-zingiberene; and HD, the volume of 750 mL (0.006988 goil/gplant) with 15.70% of α-zingiberene, all measured on a dry basis.