Determination Of Solubility Research Articles

Accurate Determination of Perfluorooctanoate Aqueous Solubility, Critical Micelle Concentration, and Acid Dissociation Constant

Accurate Determination of Perfluorooctanoate Aqueous Solubility, Critical Micelle Concentration, and Acid Dissociation Constant

Solubility determination and thermodynamic modelling of verapamil hydrochloride in methanol-water binary solvent systems from 293.15 K to 323.15 K

Verapamil Hydrochloride is a key calcium channel blocker used to treat cardiovascular disorders and prevent cluster headaches by inhibiting calcium influx, thus improving cardiovascular health. The solubility of Verapamil Hydrochloride (VH) in methanol + water binary solvent systems were studied using a gravimetric method at temperatures from 293.15 K to 323.15 K under atmospheric pressure. The solubility increased with temperature and methanol content, with the highest mole fraction solubility at a 0.90 methanol mole fraction and the lowest at 0.10. Various models, including Apelblat, Van't Hoff, modified Jouyban–Acree, and CNIBS/R-K, were used to calculate theoretical solubility, with RAD and RMSD assessing the model accuracy. Thermodynamic analysis indicated that VH dissolution is endothermic and entropy-driven. This data is valuable for optimizing VH purification and crystallization processes in the pharmaceutical industry.

Determination of morphine sulfate anti-pain drug solubility in supercritical CO2 with machine learning method

Accurate solute solubility measuring and modeling in supercritical carbon dioxide (ScCO2) would address the best working conditions and thermodynamic boundaries for material processing with this type of fluid. Theory- and data-driven methods are two general modeling approaches. Using theory-driven methods, the solubility is estimated based on the principles of thermodynamics, while data-driven methods are developed by training the algorithms. Despite acceptance of each of these methods, more experimental solubility data are still needed to promote modeling performances. In this study, for the first time, solubility of morphine sulfate is determined and modeled by a set of 13 semi-empirical (theory-driven) and random forest (data-driven) models. Using a laboratory system with an ultraviolet-visible (UV-Vis) spectroscopy, the experimental solubilities including 48 data points were obtained at different temperatures (308–338 K) and pressures (12–27 MPa). The minimum (0.806 × 10−5) and maximum (5.902 × 10−5) equilibrium mole fractions were observed at working pressures of 12 and 27 MPa, respectively, both at the same temperature of 338 K. It was indicated that random forest model (with AARD% of 1.29%) had an excellent predictive performance against semi-empirical models (with AARD% from 9.33 to 19.76%). The results showed that solute molecular weight had the highest effect on random forest modeling. Using modeling results from Chrastil and Bartle models, total and vaporization enthalpies of dissolution of morphine sulfate in ScCO2 were found to be 35.12 and 59.04 kJ/mole, respectively.

Determination of mometasone furoate solubility, using deep eutectic systems, and topical formulation- experimental and computational studies

The low solubility of some drugs in aqueous medium, is currently a challenge for the pharmaceutical industry, affecting drug bioavailability and treatment efficacy, so there is the need to find new solutions for this challenge. In this work, the solubility of a glucocorticoid drug, mometasone furoate (MF), in different deep eutectic systems (DES) is studied. DES present the advantage of being sustainable solvents, which can be used directly in the final formulation, and establish a synergistic effect with the drug. The solubility of MF in different DES is increased, when compared to the solubility of this drug in an aqueous medium, particularly in DES composed by levulinic acid and terpenes such as menthol and thymol, where the solubility of MF was of 24.1 and 103.3 mgMF/gDES, respectively. Solubility was also assessed using the computational determination of the Hansen solubility parameters of MF in these DES, in particular the total solubility parameter (δT) and Relative Energy Difference (RED). The obtained results correlate well with the MF measured experimentally, showing that this computational tool can be further used to predict MF solubility in DES. Furthermore, oil-in-water emulsions containing DES with MF were developed, allowing more versatility compared to the drug in powdered form, and were prepared containing 1 and 5 % of DES with MF. This work highlights that DES can have an important role in drug solubilization and in the development of new formulation strategies for the pharmaceutical industries.

Solubility determination, mathematical modeling, and thermodynamic analysis of naproxen in binary solvent mixtures of (1-propanol/2-propanol) and ethylene glycol at different temperatures

This study investigates the solubility behavior of Naproxen (NAP) in binary solvent mixtures of 1-propanol (1-PrOH) and 2-propanol (2-PrOH) with ethylene glycol (EG) across a range of temperatures. The solubility of NAP was experimentally determined at five different temperatures (293.15 to 313.15 K), and the data were correlated using various thermodynamic models, including the van’t Hoff, Jouyban-Acree, modified Wilson, mixture response surface, Jouyban-Acree-van’t Hoff. The results demonstrated that NAP’s solubility increases with temperature in both solvent systems. Notably, NAP exhibited higher solubility in mixtures with 1-PrOH compared to 2-PrOH, despite the lower polarity of 2-PrOH. This unexpected trend is attributed to the distinct molecular interactions, including hydrogen bonding, influenced by the structural differences between 1-PrOH and 2-PrOH. The X-ray diffraction analysis confirmed that no polymorphic transformation occurred in NAP during dissolution, maintaining its crystalline structure. The solubility data were well-correlated by the applied models, with overall MRDs% (mean relative deviation percentage) below 6.1.

Correlation of the solubility of isoniazid in some aqueous cosolvent mixtures using different mathematical models

AbstractSolubility is one of the most important physicochemical properties, because it is related to some industrial processes such as: formulation, preformulation, purification and quantification. The experimental determination of solubility requires rigorous processes that involve a significant amount of resources. In this context, mathematical models allow estimating solubility under conditions different from the experimental ones from a limited number of data. The objective of this research was to evaluate the pertinence of 10 mathematical models (Extended Hildebrand, van’t Hoff, Two-parameter Weibull, Buchowski–Ksiazczak $$\lambda h$$ λ h , van’t Hoff-Yaws, Apelblat, Wilson, NRTL, Modified Wilson and van’t Hoff-Modified Wilson) in the calculation of the solubility of isoniazid in PEG 200 (1) + Water (2) cosolvent mixtures, the parameters of each model were calculated using Python, Pandas and the NumPy and SciPy library. Once each model was evaluated, two models were defined as the best alternatives based on their predictive power and mathematical simplicity. Thus, the van’t Hoff and Modified Wilson models were combined to obtain an equation that allows the calculation of solubility as a function of temperature and cosolvent composition, obtaining MRD% less than 3.0. In conclusion, mathematical models represent a good prediction tool being a potential alternative in relation to the optimization of some industrial processes related to solubility.

Solubility of sildenafil citrate in acetonitrile + water mixture at different temperatures

ABSTRACT The study involved the determination of the equilibrium mole fraction solubility of sildenafil citrate in aqueous binary mixtures of acetonitrile across a range of temperatures (from 293.15 K to 313.15 K). To represent this data numerically, both linear and non-linear cosolvency models were employed, and their performances were assessed through mean relative deviations or MRD%. Additionally, this study calculated the apparent thermodynamic properties (Gibbs energy, entropy, and enthalpy) for the dissolution processes using the van’t Hoff and Gibbs equations. Moreover, the study determined the density values of sildenafil citrate saturated solutions and presented them through the van’t Hoff equation.

Characterization and biological activity evaluation of water-soluble resveratrol complexes obtained by spray drying, ball milling and jet milling

To increase the water solubility of resveratrol (RES) and explore the possibility of solid-phase preparation technology as an alternative to traditional spray drying technology. In this study, herein, three resveratrol-stevia glycoside-hydroxypropyl-β-cyclodextrin (RES-STE-HP-β-CD) complexes were prepared by jet milling, ball milling and spray drying. The three complexes were subjected to saturation solubility determination, characterization (SEM, XRD, FT-IR and 1H NMR), antioxidant activity evaluation and in vitro cytotoxicity assay. The results demonstrated that RES was successfully complexed with STE and HP-β-CD, and the crystalline state of RES was changed after the complexation. The water solubility of RES increased about 30 times, and the saturated solubility of the complexes prepared by jet milling reached the highest of 993.32 μg/mL. Meanwhile, RES could interact with STE through hydrogen bonding, and also could be probably inserted into the cavities of HP-β-CD. Moreover, the complexes prepared by different methods possessed good antioxidant activity and did not exhibit significant cytotoxicity. In conclusion, STE&HP-β-CD can effectively solubilize RES, and solid-phase preparation technologies (e.g., jet milling) have the potential to prepare water-soluble complexes. The complex powders can be used as raw materials for nutraceuticals or pharmaceuticals.

Determination and analysis of 4-hydroxyphenylacetamide solubility in different solvents by Hansen solubility parameters, solvent effect and thermodynamic properties

4-Hydroxyphenylacetamide (HPAD) is commonly used in the synthesis of high value-added chemicals in the fields of medicine, food and agriculture, such as atenolol, p-hydroxyphenylacetic acid, L-phenylalanine and D-phenylalanine. HPAD relies on chemical synthesis, involving multi-step reactions and multiple chemical catalysts. It is crucial to select appropriate organic solvent to improve yield and purity. In this work, the solubility of HPAD in 12 pure solvents (water, acetonitrile, methanol, ethanol, n-propanol, isopropanol, n-butanol, n-hexane, n-heptane, methyl acetate, ethyl acetate, n-butyl acetate) and 3 binary solvents (n-hexane + methanol, acetonitrile + methanol, n-heptane + methanol) was investigated in the range of 278.15–323.15 K. The solubility of HPAD in the selected solvents was positively correlated with the temperature. Hansen solubility parameters were used to study the dissolution behavior of HPAD. Then, the solvent effect was analyzed by KAT-LSER model, and it was found that the hydrogen bond acidity and nonspecific dipolarity/polarizability of solvents favored the dissolution of HPAD. Moreover, the modified Apelblat model (MA model), λh model, CNIBS/R-K model (CNK model), Jouyban-Acree model (JA model), and SUN model were used to fit and analyze experimental data. The results showed that the MA model and the CNK model were the best models for single and binary solvents, respectively. Finally, van’t Hoff analysis showed that the dissolution of HPAD in the selected solvents was an endothermic and entropic driven process. This work provided reference data for the separation, purification and crystallization of HPAD, and had certain guiding significance for its industrial production and application.

Solubility determination, model evaluation, molecular simulation and thermodynamic analysis of Dehydroacetic acid in thirteen pure solvents

The solid–liquid equilibrium solubility of DHA in thirteen pure solvents (methanol, ethanol, n-propanol, isopropanol, n-pentanol, ethyl formate, ethyl acetate, N, N-dimethyl acetamide (DMA), N, N-dimethyl formamide (DMF), acetonitrile, acetone, 2-butanone, dimethyl sulfoxide (DMSO)) was determined at temperatures ranging from 288.15–323.15 K under local atmosphere by gravimetric method. The experimental results showed that the solubility of DHA was positively correlated with the rising of temperatures. Five thermodynamic models, including Ideal model, Apelblat model, λh model, NRTL model and Wilson model, were employed to fit the experimental data and Wilson model provided a better correlation. The KAT-LSER model and molecular dynamic simulations were also carried out to investigate the effects of solvent–solute interactions on solubility. Furthermore, the thermodynamic properties of the dissolution process were calculated and the results argued a spontaneous, exothermic and entropy-driven process.

Comments Regarding “Solubility determination and thermodynamic model analysis of L-α-glyceryl phosphorylcholine in different organic solvents of 278.15–323.15 K”

A polemic is given regarding several of the calculated curve-fit parameters that Zhou and coworkers reported in their published paper. The calculated curve-fit parameters for the Combined Nearly Ideal Binary Solvent/Redlich-Kister, Jouyban-Acree-van’t Hoff, Sun and modified Apelblat models were found to give mole fraction solubilities that exceeded unity. Our analysis also found that the mean relative absolute percent deviations provided by the authors were significantly underestimated.

Solubilization Improvement using Non-Ionic Surfactants and Phospholipids Optimized by An Experimental Design: Case of Albendazole

The solubilization of insoluble or poorly water-soluble drugs is one of the major factors taken into account in the formulation of oral solutions and parenteral forms. The goal of this study is to evaluate the utility of mixture design in enhancement water solubility of Albendazole by the use of phospholipids and nonionic surfactants that are well tolerated by the parenteral route.in this work, a design of experiments approach was tested using a mixture design of nonionic surfactants (tween® 80 and Solutol® HS 15), A phospholipid (Lipoid® S75) and Albendazole. Solubility determination was based on the analysis of samples absorbance at 308nm. A particles size measurement was conducted using a dynamic light scattering at the point showing the maximum of solubility. these experiments show an improving of solubility, up to 90% with runs 1, 3 and 6 compared to the solubility of albendazole in water, without excipients, examined by run 7. Indeed, the analysis of the design space showed that the solubility of albendazole is affected by the association of tween® 80, Solutol® HS 15 and Lipoid® S75. Run 3 containing 1% of albendazole, 1,5% of tween® 80, 1, 5% of Solutol® HS 15 and 0,38% of Lipoid® S75 and water q.s. for 100% w/w improved albendazole solubility by about 90%, and showed an average particles size of 11nm.

Solubility Determination, Solvent Effect, Thermodynamic Modeling, and Preferential Solvation of 2-Cyanoacetamide in Four Aqueous Binary Mixtures of Alcohols

Solubility Determination, Solvent Effect, Thermodynamic Modeling, and Preferential Solvation of 2-Cyanoacetamide in Four Aqueous Binary Mixtures of Alcohols

Solubility of carbon dioxide in Triton X-100 – Water – ethaline solvent mixtures at 298.15 K

Deep eutectic solvents (DESs) and liquid surfactants have been known as safe and low risk materials to prepare appropriate media for various physical and chemical processes. These compounds have demonstrated manifest properties while playing the solvent role. The solubility of carbon dioxide (CO2) were determined in aqueous solutions Triton X-100 at 298.15 K as a function of CO2 pressure. Also, ternary solvent mixtures including Triton X-100 as an additive in aqueous solutions of ethaline were evaluated for the capacity of CO2 capture. Triton X-100, DES, and water showed a three-component liquid–liquid equilibrium with a limited single-phase region. The determination of CO2 solubility in the single-phase region of ternary mixtures revealed that the Triton X-100 as an additive increases the solubility of CO2 in the aqueous solutions of ethaline. The effect of Triton X-100 on CO2 solubility in binary mixtures of ethaline and water appeared differently based on the concentration of Triton X-100.

A novel simulated media system for in vitro evaluation of bioequivalent intestinal drug solubility

Orally administered solid drug must dissolve in the gastrointestinal tract before absorption to provide a systemic response. Intestinal solubility is therefore crucial but difficult to measure since human intestinal fluid (HIF) is challenging to obtain, varies between fasted (Fa) and fed (Fe) states and exhibits inter and intra subject variability. A single simulated intestinal fluid (SIF) cannot reflect HIF variability, therefore current approaches are not optimal. In this study we have compared literature Fa/FeHIF drug solubilities to values measured in a novel in vitro simulated nine media system for either the fasted (Fa9SIF) or fed (Fe9SIF) state. The manuscript contains 129 literature sampled human intestinal fluid equilibrium solubility values and 387 simulated intestinal fluid equilibrium solubility values. Statistical comparison does not detect a difference (Fa/Fe9SIF vs Fa/FeHIF), a novel solubility correlation window enclosed 95% of an additional literature Fa/FeHIF data set and solubility behaviour is consistent with previous physicochemical studies. The Fa/Fe9SIF system therefore represents a novel in vitro methodology for bioequivalent intestinal solubility determination. Combined with intestinal permeability this provides an improved, population based, biopharmaceutical assessment that guides formulation development and indicates the presence of food based solubility effects. This transforms predictive ability during drug discovery and development and may represent a methodology applicable to other multicomponent fluids where no single component is responsible for performance.

Solubility Determination and Correlation of 1,3,5-Tribromobenzene in Five Kinds of Binary Mixed Solvents

Solubility Determination and Correlation of 1,3,5-Tribromobenzene in Five Kinds of Binary Mixed Solvents

Solubility Determination and Thermodynamic Model Analysis of Adefovir in Different Solvents from 278.15 to 328.15 K

Solubility Determination and Thermodynamic Model Analysis of Adefovir in Different Solvents from 278.15 to 328.15 K

Solubility Determination and Model Evaluation of Triethylamine Hydrochloride in Three Binary Mixed Solvents

Solubility Determination and Model Evaluation of Triethylamine Hydrochloride in Three Binary Mixed Solvents

Mechanical and tribological characteristics of nickel-rich CoCrCuxFeNi2 high entropy-alloys

This research explores the potential to enhance the copper solubility limit in high-entropy alloys (HEAs) within the CoCrCuFeNi system by increasing the nickel content twofold and applying additional heat treatment. The CoCrCuxFeNi2 HEAs were synthesized through mechanical alloying of elemental powders followed by hot pressing. The study investigated the microstructure and phase composition of CoCrCuxFeNi2 HEAs in relation to varying copper concentrations (x = 0; 0.25; 0.5; 0.75; 1.0). The evaluation of the alloy matrix's chemical composition, which is based on the FCC solid solution, enabled the determination of copper solubility. It was found that doubling the nickel content, relative to the equiatomic ratio, facilitated the formation of HEAs with a homogenous FCC structure for copper concentrations up to x ≤ 0.75. Further heat treatment of these HEAs resulted in an enhanced copper solubility of up to 17.5 at.%. The mechanical and tribological properties of CoCrCuxFeNiy HEAs were also assessed, revealing significant improvements in tensile strength (ranging from 910 to 1045 MPa) and hardness (285–395 HV) for the CoCrCuxFeNi2 alloys. Despite the increased copper solubility limit, the heat treatment process caused a decline in mechanical properties by 35–50 %, attributed to grain size enlargement to 5.5 μm. The CoCrCu0.75FeNi2 and CoCrCuFeNi2 alloys exhibited the lowest wear rates when tested against Al2O3 counterbody, with wear rates of 1,58·10–5 and 1,48·10–5 mm3/(N·m), respectively.

Determination of Solubility and Thermodynamic Parameters of Triamterene in Pure and Ethanol-Modified Subcritical Water at Various Temperatures

Determination of Solubility and Thermodynamic Parameters of Triamterene in Pure and Ethanol-Modified Subcritical Water at Various Temperatures