Article
Medicine, Research & Experimental
Jachym Pavlis, Alex Mathers, Michal Fulem, Martin Klajmon
Summary: The bioavailability of poorly water-soluble APIs can be enhanced by formulating them into amorphous solid dispersions (ASDs) with suitable polymeric carriers. Traditional experimental methods for identifying optimal carriers are time-consuming and costly. In this study, the perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state was evaluated for its ability to predict API-polymer compatibility without any fitted binary interaction parameters. The PC-SAFT predictions were compared to experimental data for 40 API-polymer combinations, and while the total average error was around 50%, the qualitative ranking of polymer compatibility was reasonably predicted.
MOLECULAR PHARMACEUTICS
(2023)
Article
Chemistry, Medicinal
Samane Zarei Mahmoudabadi, Gholamreza Pazuki
Summary: This study evaluated the applicability of the PC-SAFT theory for pharmaceutical compounds, utilizing experimental solubility data and regression parameters. The study explored prediction accuracy, co-crystal formation, and purification efficiencies for acetaminophen production, all showing promising results for the PC-SAFT EOS.
JOURNAL OF PHARMACEUTICAL SCIENCES
(2021)
Article
Medicine, Research & Experimental
Martin Klajmon
Summary: This study thoroughly benchmarks two popular thermodynamic models, PC-SAFT and COSMO-RS, for predicting the solubility of active pharmaceutical ingredients (APIs) in pure solvents. The results show that COSMO-RS outperforms PC-SAFT both qualitatively and quantitatively, even though COSMO-RS does not rely on experimental data. Interestingly, both models were found to often incorrectly predict the direction of deviations from ideality.
MOLECULAR PHARMACEUTICS
(2022)
Article
Chemistry, Physical
Tianwen Luo, Reza Shariyati
Summary: In this study, the solubility parameters of three families of ionic liquids (ILs) were predicted using the PCSAFT equation of state (EoS). The effect of association interaction between ILs molecules on solubility parameters was investigated. Four scenarios were considered to optimize the model parameters. The results showed that the PC-SAFT EoS satisfactorily predicted the solubility parameters of ILs, making it a valuable tool for engineers in solvent selection and process design.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Ahmad J. Obaidullah, Abdulrahman A. Almehizia
Summary: This study investigates the solubility of Levetiracetam in supercritical carbon dioxide (scCO2) and models the process using various theoretical models. The results show acceptable precision and provide valuable data for the formulation of efficient drug delivery systems.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Ikuo Ushiki, Hirotaka Kawashima, Shin-ichi Kihara, Shigeki Takishima
Summary: Understanding the solubility and diffusivity of CO2 in polycaprolactone (PCL) is essential for designing manufacturing processes. Experimental and theoretical investigations were conducted using PC-SAFT and free volume theory, showing that CO2 solubility follows Henry's law and can be described accurately by PC-SAFT. The diffusion coefficients of CO2 in PCL were determined experimentally and described using the free volume theory, with potential for predicting CO2 diffusivities in other polymers.
JOURNAL OF SUPERCRITICAL FLUIDS
(2022)
Article
Multidisciplinary Sciences
Seyed Ali Madani, Mohammad-Reza Mohammadi, Saeid Atashrouz, Ali Abedi, Abdolhossein Hemmati-Sarapardeh, Ahmad Mohaddespour
Summary: This study modeled and predicted the solubility of nitrogen in normal alkanes using machine learning models and equations of state. The results showed that the CatBoost model was the most accurate, pressure had the greatest influence on nitrogen solubility in normal alkanes, and the solubility of nitrogen increased with the molecular weight of normal alkanes.
SCIENTIFIC REPORTS
(2021)
Article
Engineering, Environmental
Kai Ge, Raphael Paus, Vera Penner, Gabriele Sadowski, Yuanhui Ji
Summary: This study determined the solubility of naproxen and indomethacin under different conditions and proposed a micellar solubilization model and pH-dependent solubility model to describe the solubility of APIs in biorelevant media. The strategy provided theoretical guidance for API formulation development.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Engineering, Chemical
Elmira Behboudi, Hemayat Shekaari, Mohammed Taghi Zafarani-Moattar
Summary: This study measured vapor-liquid equilibrium data of ternary systems containing deep eutectic solvents using the isopiestic method, and successfully predicted water activity and vapor pressure of water using PC-SAFT EOS. The results indicated stronger interactions between glycerol-based DES and D-mannose, suggesting favorable interactions for the transfer of D-mannose from water to aqueous solution of DES.
JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS
(2021)
Article
Chemistry, Physical
Ikuo Ushiki, Azusa Miyajima, Ryo Fujimitsu, Shigeki Takishima
Summary: A methodology based on PC-SAFT and experimentally-determined solid-liquid equilibria was used to model the solubilities of Co(acac)3 and Fe(acac)3 in supercritical CO2. This approach is more predictive than traditional equations of state or correlation models. The solubility data was fitted to four organic solvents to obtain the PC-SAFT parameters for the metal acetylacetonates. The model successfully reproduced the solubilities of the metal complexes in supercritical CO2, even at low temperatures.
JOURNAL OF SUPERCRITICAL FLUIDS
(2023)
Article
Thermodynamics
Daniel Schick, Mouad Arrad, Paul Figiel, Gabriele Sadowski, Christoph Held
Summary: This paper proposes a novel modeling approach that combines the Pitzer model and the equation of state ePC-SAFT to simulate the temperature-dependent solubility of salts in organic solvents. The approach accurately correlates the temperature-dependent osmotic coefficients and determines the thermodynamic solubility product KSP of the salts. Missing data were measured experimentally, and the approach was successfully applied to model the solubility of salts in organic solvents over the temperature range.
FLUID PHASE EQUILIBRIA
(2023)
Article
Engineering, Chemical
Fabian Huxoll, Anna Kampwerth, Thomas Seidensticker, Dieter Vogt, Gabriele Sadowski
Summary: Solvents have a significant impact on the phase behavior and kinetics of chemical reactions, especially for complex reactions in solvent mixtures. This study proposes a thermodynamic approach to predict the effects of solvents on both reaction rates and phase behavior, which was successfully applied to the hydroaminomethylation of 1-decene. The predicted results were in good agreement with experimental data. This method can greatly reduce the experimental effort required.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Environmental Sciences
Johannes Eller, Tim Sauerborn, Beatrix Becker, Ivan Buntic, Joachim Gross, Rainer Helmig
Summary: This study assesses the impact of static and dynamic properties on the pressure field during the injection and extraction of hydrogen in the porous subsurface. A new thermodynamic model is developed and compared to alternative models. The results show that density and viscosity of hydrogen have the highest impact on the pressure field, and the developed diffusion coefficients demonstrate improved dependence on temperature and pressure.
WATER RESOURCES RESEARCH
(2022)
Article
Energy & Fuels
Farzaneh Nazari, Mehdi Assareh, Ehsan Vahabzadeh Asbaghi
Summary: This study utilizes various methods to predict the instability conditions of Asphaltene precipitation at different stages, resulting in accurate numerical predictions for both live and degassed oil.
JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING
(2021)
Article
Chemistry, Physical
Ikuo Ushiki, Saki Ota, Shin-ichi Kihara, Shigeki Takishima
Summary: Poly (vinyl acetate) (PVAc) is used in various industrial applications, and determining the solubility and diffusion coefficient of CO2 in PVAc is important for designing foaming processes. In this study, these properties were obtained experimentally and theoretically using PC-SAFT and free volume theory. The results show that CO2 solubility increases linearly with pressure and can be correlated with the PC-SAFT equation of state. The diffusion coefficient of CO2 in PVAc increases with increasing solubility and temperature, consistent with the free volume theory.
JOURNAL OF SUPERCRITICAL FLUIDS
(2023)
Article
Chemistry, Physical
Marcel Klinksiek, Sindi Baco, Sebastien Leveneur, Julien Legros, Christoph Held
Summary: The solvent plays a crucial role in biomass conversion by influencing dissolution, reaction kinetics, catalyst activity, and thermodynamic equilibrium. This study used the advanced thermodynamic model ePC-SAFT to predict the activities of reactants and catalyst in the acid-catalyzed esterification of levulinic acid (LA) with ethanol. By simultaneously solving the dissociation equilibrium of the catalyst and relating reaction kinetics to proton activity, the influence of the catalyst on kinetics was successfully predicted.
Article
Engineering, Chemical
Gangqiang Yu, Nicolas F. Gajardo-Parra, Min Chen, Biaohua Chen, Gabriele Sadowski, Christoph Held
Summary: The suitability of phenyl-based deep eutectic solvents (DESs) as absorbents for toluene absorption was investigated using thermodynamic modeling and molecular dynamics (MD). The thermodynamic models PC-SAFT and COSMO-RS were used to predict the vapor-liquid equilibrium of DES-toluene systems. Among the DESs studied, [TEBAC][PhOH] consisting of TEBAC and PhOH was found to be the most suitable absorbent based on its thermodynamic characteristics and molecular-level interactions. This work provides guidance for designing efficient DESs for the absorption of aromatic volatile organic compounds.
Article
Thermodynamics
Jonas Habicht, Christoph Brandenbusch, Gabriele Sadowski
Summary: In this study, a machine learning approach based on deep neural networks was developed to predict PC-SAFT pure-component parameters for non-associating molecules. The use of extended-connectivity fingerprints as input and optimization of bit collisions improved the accuracy of predictions. The results were validated by comparing calculated physical properties to experimental data. This predictive machine learning approach can be used in early process synthesis.
FLUID PHASE EQUILIBRIA
(2023)
Article
Medicine, Research & Experimental
Peter Kroll, Lara Exner, Christoph Brandenbusch, Gabriele Sadowski
Summary: Up to 90% of newly developed APIs are poorly water soluble and have low oral bioavailability. Surfactants are promising excipients to improve solubility and bioavailability. This study investigated the influence of hydrophobic and hydrophilic chain lengths of CiEj surfactants on the solubilization of fenofibrate, naproxen, and lidocaine. The results provide valuable insights into the solubilization mechanisms of APIs in surfactant aggregates.
MOLECULAR PHARMACEUTICS
(2023)
Article
Chemistry, Multidisciplinary
Tim van Lingen, Valentina Bragoni, Marco Dyga, Benjamin Exner, Daniel Schick, Christoph Held, Gabriele Sadowski, Lukas J. Goossen
Summary: This study addresses the challenge of salt waste formation in C-H carboxylations, which hinders the use of CO2 as a C-1 building block in industrial synthesis. Through a circular process, dimethyl succinate, a C-4 base chemical, is produced from CO2 and acetylene. Increased CO2 pressure allows for reversible acidification and esterification of the succinate salt, while the cesium base and hydrogenation catalyst are regenerated for reuse. Thermodynamic modeling reveals the origins of the reversible acidity switch and the crucial roles of the cesium base and NMP/MeOH solvents.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Biochemical Research Methods
Lisa Janssen, Gabriele Sadowski, Christoph Brandenbusch
Summary: The main challenge in implementing highly efficient multi-phase whole-cell biocatalytic processes industrially is the formation of stable Pickering-type emulsions, which hinders downstream processing. By using the phenomenon of catastrophic phase inversion (CPI), efficient phase separation can be achieved within minutes. To demonstrate the applicability of CPI as an innovative process step, a fully automated lab-scale prototype was designed and constructed. The knowledge of the CPI point is crucial for successfully destabilizing the inverted state of emulsion.
BIOTECHNOLOGY JOURNAL
(2023)
Article
Pharmacology & Pharmacy
Adrian Krummnow, Andreas Danzer, Kristin Voges, Samuel O. O. Kyeremateng, Matthias Degenhardt, Gabriele Sadowski
Summary: The poor bioavailability of an API can be improved by dissolving it in a polymeric matrix through the formation of an amorphous solid dispersion (ASD). Crystallization and amorphous phase separation of the API can decrease its bioavailability. This study quantified the kinetics of water-induced amorphous phase separation in RIT/PVPVA ASDs and determined the compositions of the evolving amorphous phases using confocal Raman spectroscopy.
Article
Pharmacology & Pharmacy
Stefanie Dohrn, Samuel O. Kyeremateng, Esther Bochmann, Ekaterina Sobich, Andrea Wahl, Bernd Liepold, Gabriele Sadowski, Matthias Degenhardt
Summary: This study systematically classifies the release mechanisms of amorphous solid dispersion (ASD) formulations and relates them to the loss of release (LoR) phenomenon. The thermodynamic modeling approach using a modeled ternary phase diagram is used to explain and predict LoR. The experimental results validate the modeling predictions and show that this approach can be applied to classify and quantitatively predict the release mechanism of PVPVA64-based ASDs in water.
Article
Biochemistry & Molecular Biology
Fatima Anjum, Maximilian Wessner, Gabriele Sadowski
Summary: Membrane-based diafiltration was used to remove ethanol from the API crystal suspension, reducing the solvent concentration below the specified limit. The size and form of the crystals remained unchanged during the solvent exchange process. This work is significant for bottom-up API production and provides a foundation for further experimental design in solvent exchange processes.
Article
Engineering, Chemical
Rouven Loll, Lisa Nordhausen, Andre Bieberle, Markus Schubert, Tobias Pyka, Jorg Koop, Christoph Held, Gerhard Schembecker
Summary: This study characterized the fluid dynamics of a water-air system in ZZ packings and found that liquid maldistribution occurred at low rotational speeds. It also demonstrated the use of X-ray CT to investigate the liquid distribution inside rotating ZZ packings.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Thermodynamics
Daniel Schick, Qiaoyun Chen, Lennart Hellfajer, Alexander Strangmann, Paul Figiel, J. P. Martin Trusler, Gabriele Sadowski, Christoph Held
Summary: In this study, the CO2 solubility in solvent mixtures containing NMP and water with additional electrolytes was predicted using the ePC-SAFT advanced model, and the predictions matched well with the experimental data. It was found that NMP increased the CO2 solubility while electrolytes caused a salting-out effect on the CO2 solubility. The influence of CO2, NMP, and electrolytes on the kinetics and equilibrium of the esterification reaction was also investigated, with CO2 and NMP showing a negative effect on the kinetics and NMP having a negative influence on the equilibrium.
JOURNAL OF CHEMICAL AND ENGINEERING DATA
(2023)
Article
Chemistry, Physical
Paulo Aravena, Esteban Cea-Klapp, Nicolas F. Gajardo-Parra, Christoph Held, Jose Matias Garrido, Roberto I. Canales
Summary: Deep eutectic solvents (DESs) with betaine as the hydrogen bond acceptor (HBA) and glycol as the hydrogen bond donor (HBD) were studied for their physicochemical and transport properties. Density and viscosity were measured over a temperature range, and models were used to assess the effects of temperature, HBD chain length, and water content. Molecular dynamics simulations provided insights into the mixtures and their solvation with water, reducing the need for further experimental load in chemical process design.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Engineering, Chemical
Nicolas F. Gajardo-Parra, Gabriel Rodriguez, Andres F. Arroyo-Avirama, Astrit Veliju, Thomas Happe, Roberto I. Canales, Gabriele Sadowski, Christoph Held
Summary: This study evaluated the effects of various co-solvents and deep eutectic solvents (DESs) on the kinetics and stability of Candida boidinii Formate dehydrogenase. The results showed that certain co-solvents and DESs enhanced the catalytic efficiency and thermal protection of the enzyme. Additionally, DESs improved the NAD+ binding affinity of the enzyme.
Article
Pharmacology & Pharmacy
Kai Ge, Raphael Paus, Vera Penner, Gabriele Sadowski, Yuanhui Ji
Summary: The influence mechanism of biorelevant media on the dissolution of active pharmaceutical ingredients (APIs) was investigated. It was found that hexadecyl trimethyl ammonium bromide (CTAB) was superior to sodium dodecyl sulfate (SDS) in promoting dissolution. High pH was favorable for the dissolution of acidic drugs, while high ionic strength benefited surface reactions.
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2023)
Article
Biochemistry & Molecular Biology
Hsiao-Chieh Tsai, Ching-Hong Huang, Ling-Hsien Tu
Summary: Islet amyloid polypeptide (IAPP) is a polypeptide hormone co-secreted with insulin by pancreatic beta-cells. It tends to aggregate into soluble oligomers, which are considered one of the hallmarks of type II diabetes. This study successfully grafted the aggregation-induced emission molecule TPE onto IAPP, allowing real-time monitoring of IAPP oligomer formation and potential application in the diagnosis of T2D.
BIOPHYSICAL CHEMISTRY
(2024)
Article
Biochemistry & Molecular Biology
Aristeidis Papagiannopoulos, Aggeliki Sklapani, Nikolaos Spiliopoulos
Summary: This study presents a method for preparing Hb-based nanoparticles (NPs) using a fully biocompatible approach. These NPs have a spherical structure with a diameter ranging from 50 to 100 nm, and can form electrostatic complexes with CS at pH 4. The NPs can be pH-tunable and stable in solutions with high salt content, making them suitable for nanodelivery of nutrients and drugs.
BIOPHYSICAL CHEMISTRY
(2024)
Article
Biochemistry & Molecular Biology
Andrey V. Struts, Alexander V. Barmasov, Steven D. E. Fried, Kushani S. K. Hewage, Suchithranga M. D. C. Perera, Michael F. Brown
Summary: This article summarizes and reviews the osmotic stress studies of G-protein-coupled receptor rhodopsin. It is found that water plays an important role in the activation of the receptor, with at least 80 water molecules entering the receptor in the transition to the active state. If water influx is prevented, the functional transition of the receptor is reversed. These findings reveal the phenomenon of solvent swelling in the activation mechanism of rhodopsin, with water acting as an allosteric modulator of function for rhodopsin-like receptors in lipid membranes.
BIOPHYSICAL CHEMISTRY
(2024)
Article
Biochemistry & Molecular Biology
Maria Chiara Saija, Adela Melcrova, Wojciech Pajerski, Itay Schachter, Matti Javanainen, Marek Cebecauer, Lukasz Cwiklik
Summary: We used molecular dynamics simulations to investigate the effects of palmitoylation on a transmembrane peptide in different lipid environments. The study found that palmitoylation reduces the peptide's impact on membrane thickness, particularly in lipid-ordered and boundary environments. The hydrophobic palmitoyl chains on the peptide did not significantly affect membrane hydration. Interestingly, the boundary membrane environment was found to be highly compatible with the palmitoylated peptide. These findings have important implications for understanding cell signaling, membrane organization, and optimizing lipid membrane-based drug delivery systems.
BIOPHYSICAL CHEMISTRY
(2024)
Article
Biochemistry & Molecular Biology
Achanta Rishisree, Brayer Mallory, Karnaukhova Elena, Jankovic Teodora, Zdunic Gordana, Savikin Katarina, Jeremic Aleksandar
Summary: Pomegranate peel, ironwort, and chokeberry leaf extracts exhibit anti-aggregative and antitoxic properties against human amylin. They can prevent amyloidosis and cell loss in patients with Type 2 Diabetes Mellitus.
BIOPHYSICAL CHEMISTRY
(2024)
