Predicting the Extraction Behavior of Pharmaceuticals

Laube, Franziska S.; Sadowski, Gabriele

doi:10.1021/ie403284y

Cited by 8 publications

(11 citation statements)

References 23 publications

(27 reference statements)

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“…In all other systems, the 2B association scheme was used for water. As shown in our previous work, use of these association schemes provides the best modeling results for the respective binary organic solvent/water systems.…”

Section: Resultsmentioning

confidence: 63%

“…According to previous work by our group, the perturbed-chain statistical associating fluid theory (PC-SAFT) is able to successfully predict the extraction behavior of APIs based on binary data only, that is, based on API solubilities in pure solvents and on the demixing behavior of the API-free solvent system. This approach is now extended to predict API partition coefficients at different temperatures and pH values based solely on binary data.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Partition Coefficients of Pharmaceuticals as Functions of Temperature and pH

Laube

Klein

Sadowski

2015

Ind. Eng. Chem. Res.

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Liquid–liquid extraction is a potential separation process for the purification of active pharmaceutical ingredients (APIs). The design of an extraction step requires knowledge of the API partition coefficient, which strongly depends on the solvent system and process conditions. Usually, cost-intensive experiments have to be performed to select the most suitable solvent system and the best process conditions. The number of experiments can be reduced by predicting the partition coefficient using perturbed chain statistical associating theory (PC-SAFT). In this work, modeling results and experimental data were compared for the partition coefficients of the APIs nicotinamide and salicylamide in different solvent systems at temperatures from 293.15 to 328.15 K and at pH values varying between 5.2 and 10.3. The results show that PC-SAFT is able to predict the API partition coefficients for different solvent systems as functions of temperature and pH.

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Section: Resultsmentioning

confidence: 63%

Section: Introductionmentioning

confidence: 99%

Partition Coefficients of Pharmaceuticals as Functions of Temperature and pH

Laube

Klein

Sadowski

2015

Ind. Eng. Chem. Res.

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“…To evaluate the accuracy of the modeling results, the average relative deviation (ARD) and maximum relative deviation (MRD) between calculated and experimental API solubilities were calculated according to Eqs. (20) and (17).…”

Section: Solid-liquid Equilibrium Calculation In Api/water Systemsmentioning

confidence: 96%

“…As the perturbed-chain statistical associating fluid theory (PC-SAFT) has already been successfully applied to calculate and predict API solubilities in different solvents, solvent mixtures, , and (co)polymers , as a function of pH, and to predict the “oiling-out” phenomenon (liquid–liquid equilibrium; LLE) of APIs and other organic molecules in solvents, − the same model was used in this work to predict the solubility advantage of amorphous versus crystalline APIs in water. The results are compared with those from the commonly used GED method and with experimental data from the literature. ,− …”

Section: Introductionmentioning

confidence: 99%

Predicting the Solubility Advantage of Amorphous Pharmaceuticals: A Novel Thermodynamic Approach

Paus

Vahle

et al. 2015

Mol. Pharmaceutics

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For the solubility and bioavailability of poorly soluble active pharmaceutical ingredients (APIs) to be improved, the transformation of crystalline APIs to the amorphous state has often been shown to be advantageous. As it is often difficult to measure the solubility of amorphous APIs, the application of thermodynamic models is the method of choice for determining the solubility advantage. In this work, the temperature-dependent solubility advantage of an amorphous API versus its crystalline form was predicted for five poorly soluble APIs in water (glibenclamide, griseofulvin, hydrochlorothiazide, indomethacin, and itraconazole) based on modeling the API/solvent phase diagrams using the perturbed-chain statistical associating fluid theory (PC-SAFT). Evaluation of the performance of this approach was performed by comparing the predicted solubility advantage to experimental data and to the solubility advantage calculated by the commonly applied Gibbs-energy-difference method. For all of the systems considered, PC-SAFT predictions of the solubility advantage are significantly more accurate than the results obtained from the Gibbs-energy-difference method.

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“…The measurement of the batch phase equilibrium of preferential sorption of one solute in comparison to other solutes/solvents by analyzing the equilibrium composition of adjacent phases (supernatants) is an important tool. It plays a crucial role (i) in the development, improvement, and optimisation of distillation and extraction processes [20][21][22][23][24], (ii) in the development and characterisation of polymer membranes for separation processes from liquids or vapours/gases [25][26][27][28], and (iii) as a test or supplement procedure for the column based qualitative analytical (e.g. chromatography) or quantitative separation methods [29][30][31].…”

Section: Introductionmentioning

confidence: 99%

Evaluation of silica from different vendors as the solid support of anion‐exchange chiral stationary phases by means of preferential sorption and liquid chromatography

Kohout

Hovorka

Herciková

et al. 2019

J of Separation Science

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Chromatographic performance of a chiral stationary phase is significantly influenced by the employed solid support. Properties of the most commonly used support, silica particles, such as size and size distribution, and pore size are of utmost importance for both superficially porous particles and fully porous particles. In this work, we have focused on evaluation of fully porous particles from three different vendors as solid supports for a brush‐type chiral stationary phase based on 9‐O‐tert‐butylcarbamoyl quinidine. We have prepared corresponding stationary phases under identical experimental conditions and determined the parameters of the modified silica by physisorption measurements and scanning electron microscopy. Enantiorecognition properties of the chiral stationary phases have been studied using preferential sorption experiments. The same material was slurry‐packed into chromatographic columns and the chromatographic properties have been evaluated in liquid chromatography. We show that preferential sorption can provide valuable information about the influence of the pore size and total pore volume on the interaction of analytes of different size with the chirally‐modified silica surface. The data can be used to understand differences observed in chromatographic evaluation of the chiral stationary phases. The combination of preferential sorption and liquid chromatography separation can provide detailed information on new chiral stationary phases.

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Predicting the Extraction Behavior of Pharmaceuticals

Cited by 8 publications

References 23 publications

Partition Coefficients of Pharmaceuticals as Functions of Temperature and pH

Partition Coefficients of Pharmaceuticals as Functions of Temperature and pH

Predicting the Solubility Advantage of Amorphous Pharmaceuticals: A Novel Thermodynamic Approach

Evaluation of silica from different vendors as the solid support of anion‐exchange chiral stationary phases by means of preferential sorption and liquid chromatography

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