A solvent loss study for the application of solvent extraction processes in the pharmaceutical industry

Li, Wen; Lu, Hiep Thuan; Doblin, Monika S.; Bacic, Antony; Stevens, Geoffrey W.; Mumford, Kathryn A.

doi:10.1016/j.ces.2021.117400

Cited by 13 publications

(2 citation statements)

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“…The correct description of LLE and SLE is also relevant to optimize purification processes through liquid–liquid extraction. − Aqueous solutions can be used as vehicles for carrying active pharmaceutical ingredients (APIs), although this might not be feasible for some compounds due to their low solubility, requiring high volumes of solvent for dissolution . Besides, new drugs and drug-like compounds developed by high-throughput screening methods often present poor aqueous solubility, hindering their bioavailability .…”

Section: Introductionmentioning

confidence: 99%

“…Besides, new drugs and drug-like compounds developed by high-throughput screening methods often present poor aqueous solubility, hindering their bioavailability . One potential approach to overcome this solubility problem is to incorporate water-compatible cosolvents that can enhance the solubility of the target compound in the aqueous phase. − In addition to experimental measurements, often based on trial-and-error approaches, different solvent alternatives can be found by applying empirical and semiempirical models. The Jouyban–Acree model is one of the most used model to describe the solubility curves of APIs in mixed solvents, as highlighted by several studies. ,− Notably, the semipredictive two-liquid segment activity coefficient (NRTL-SAC) model proposed by Chen and Song , shows satisfactory results in the prediction of drug solubility. − …”

Section: Introductionmentioning

confidence: 99%

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Using Molecular Conformers in COSMO-RS to Predict Drug Solubility in Mixed Solvents

Cordova,

Teixeira,

Ribeiro-Claro

et al. 2024

Ind. Eng. Chem. Res.

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This work explores the impact of solute conformers on the conductor-like screening model for real solvents (COSMO-RS) solubility predictions of vanillin and ethyl vanillin in water, short alcohols, and their mixed solvents. Two major conformers of these solutes and changes with solvent polarity were experimentally established by Raman spectroscopy and further confirmed by density functional theory calculations. The COSMO-RS predictions using the individual conformers show a poor description of the solubilities. Estimation with the COSMO-RS default conformer distribution gave better predictions and an intermediate behavior between the predictions obtained using each individual conformer. To further improve the description of the solubilities, the weight of each conformer was fitted to the experimental solid−liquid equilibrium data of the solute in a pure solvent at different temperatures. Better solubility predictions in ternary systems describing solubility maxima were found, suggesting a semipredictive approach to COSMO-RS. This method can predict the liquid−liquid oiling-out effect in the studied binary and ternary systems.

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