scholarly journals Solubility, Hansen Solubility Parameters and Thermodynamic Behavior of Emtricitabine in Various (Polyethylene Glycol-400 + Water) Mixtures: Computational Modeling and Thermodynamics

Molecules ◽  
2020 ◽  
Vol 25 (7) ◽  
pp. 1559 ◽  
Author(s):  
Faiyaz Shakeel ◽  
Nazrul Haq ◽  
Ibrahim A. Alsarra ◽  
Sultan Alshehri
Keyword(s):  
Polyethylene Glycol ◽  
Mole Fraction ◽  
Pure Water ◽  
Solubility Parameters ◽  
Water Mixture ◽  
Hansen Solubility Parameters ◽  
Polyethylene Glycol 400 ◽  
Thermodynamic Behavior ◽  
Peg 400 ◽  
Hansen Solubility

This study was aimed to find out the solubility, thermodynamic behavior, Hansen solubility parameters and molecular interactions of an antiviral drug emtricitabine (ECT) in various “[polyethylene glycol-400 (PEG-400) + water]” mixtures. The solubility of ECT in mole fraction was determined at “T = 298.2 to 318.2 K” and “p = 0.1 MPa” using an isothermal method. The experimental solubilities of ECT in mole fraction were validated and correlated using various computational models which includes “Van’t Hoff, Apelblat, Yalkowsky-Roseman, Jouyban-Acree and Jouyban-Acree-Van’t Hoff models”. All the models performed well in terms of model correlation. The solubility of ECT was increased with the raise in temperature in all “PEG-400 + water” mixtures studied. The highest and lowest solubility values of ECT were found in pure PEG-400 (1.45 × 10−1) at “T = 318.2 K” and pure water (7.95 × 10−3) at “T = 298.2 K”, respectively. The quantitative values of activity coefficients indicated higher interactions at molecular level in ECT and PEG-400 combination compared with ECT and water combination. “Apparent thermodynamic analysis” showed an “endothermic and entropy-driven dissolution” of ECT in all “PEG-400 + water” combinations studied. The solvation nature of ECT was found an “enthalpy-driven” in each “PEG-400 + water” mixture studied.

scholarly journals Solubility Data, Solubility Parameters and Thermodynamic Behavior of an Antiviral Drug Emtricitabine in Different Pure Solvents: Molecular Understanding of Solubility and Dissolution

Molecules ◽  
2021 ◽  
Vol 26 (3) ◽  
pp. 746
Author(s):  
Faiyaz Shakeel ◽  
Nazrul Haq ◽  
Ibrahim Alsarra ◽  
Sultan Alshehri
Keyword(s):  
Polyethylene Glycol ◽  
Ethylene Glycol ◽  
Antiviral Drug ◽  
Solubility Parameters ◽  
Hansen Solubility Parameters ◽  
Polyethylene Glycol 400 ◽  
Thermodynamic Behavior ◽  
Peg 400 ◽  
Experimental Solubility ◽  
Hansen Solubility

The solubility values, various Hansen solubility parameters (HSPs) and thermodynamic behavior of emtricitabine (ECT) in twelve different pure solvents (PS) were estimated using various experimental as well as computational methods. Experimental solubility values (xe) of ECT in twelve different PS were obtained at T = 298.2 K to 318.2 K and p = 0.1 MPa. The xe values of ECT were correlated by “van’t Hoff, Apelblat and Buchowski-Ksiazaczak λh models”. Various HSPs for ECT and twelve different PS were also calculated using “HSPiP software”. The xe values of ECT were estimated maximum in polyethylene glycol-400 (PEG-400; 1.41 × 10−1), followed by ethylene glycol, Transcutol-HP, propylene glycol, methanol, water, isopropanol, ethanol, 1-butanol, dimethyl sulfoxide, 2-butanol and EA (1.28 × 10−3) at T = 318.2 K. “Apparent thermodynamic analysis” showed an “endothermic and entropy-driven dissolution” of ECT. Overall, PEG-400 was found as the best/ideal solvent for solubility/miscibility of ECT compared to other solvents studied.

scholarly journals Solubility Determination, Hansen Solubility Parameters and Thermodynamic Evaluation of Thymoquinone in (Isopropanol + Water) Compositions

Molecules ◽  
2021 ◽  
Vol 26 (11) ◽  
pp. 3195
Author(s):  
Mohammed Ghazwani ◽  
M. Yasmin Begum ◽  
Prawez Alam ◽  
Mohammed H. Alqarni ◽  
Hasan S. Yusufoglu ◽  
...  
Keyword(s):  
Mole Fraction ◽  
Mass Fraction ◽  
Thermodynamic Study ◽  
Solubility Parameters ◽  
Thermodynamic Evaluation ◽  
Hansen Solubility Parameters ◽  
Solvent Interactions ◽  
Thermodynamic Behavior ◽  
Solubility Determination ◽  
Hansen Solubility

This article studies the solubility, Hansen solubility parameters (HSPs), and thermodynamic behavior of a naturally-derived bioactive thymoquinone (TQ) in different binary combinations of isopropanol (IPA) and water (H2O). The mole fraction solubilities (x3) of TQ in various (IPA + H2O) compositions are measured at 298.2–318.2 K and 0.1 MPa. The HSPs of TQ, neat IPA, neat H2O, and binary (IPA + H2O) compositions free of TQ are also determined. The x3 data of TQ are regressed by van’t Hoff, Apelblat, Yalkowsky–Roseman, Buchowski–Ksiazczak λh, Jouyban–Acree, and Jouyban–Acree–van’t Hoff models. The maximum and minimum x3 values of TQ are recorded in neat IPA (7.63 × 10−2 at 318.2 K) and neat H2O (8.25 × 10−5 at 298.2 K), respectively. The solubility of TQ is recorded as increasing with the rise in temperature and IPA mass fraction in all (IPA + H2O) mixtures, including pure IPA and pure H2O. The HSP of TQ is similar to that of pure IPA, suggesting the great potential of IPA in TQ solubilization. The maximum molecular solute-solvent interactions are found in TQ-IPA compared to TQ-H2O. A thermodynamic study indicates an endothermic and entropy-driven dissolution of TQ in all (IPA + H2O) mixtures, including pure IPA and pure H2O.

scholarly journals Solubilization of Trans-Resveratrol in Some Mono-Solvents and Various Propylene Glycol + Water Mixtures

Molecules ◽  
2021 ◽  
Vol 26 (11) ◽  
pp. 3091
Author(s):  
Mohammed Ghazwani ◽  
Prawez Alam ◽  
Mohammed H. Alqarni ◽  
Hasan S. Yusufoglu ◽  
Faiyaz Shakeel
Keyword(s):  
Propylene Glycol ◽  
Mole Fraction ◽  
Bioactive Compound ◽  
Theoretical Models ◽  
Solubility Parameters ◽  
Hansen Solubility Parameters ◽  
Neat Water ◽  
Dissolution Properties ◽  
Hansen Solubility

This research deals with the determination of solubility, Hansen solubility parameters, dissolution properties, enthalpy–entropy compensation, and computational modeling of a naturally-derived bioactive compound trans-resveratrol (TRV) in water, methanol, ethanol, n-propanol, n-butanol, propylene glycol (PG), and various PG + water mixtures. The solubility of TRV in six different mono-solvents and various PG + water mixtures was determined at 298.2–318.2 K and 0.1 MPa. The measured experimental solubility values of TRV were regressed using six different computational/theoretical models, including van’t Hoff, Apelblat, Buchowski–Ksiazczak λh, Yalkowsly–Roseman, Jouyban–Acree, and van’t Hoff–Jouyban–Acree models, with average uncertainties of less than 3.0%. The maxima of TRV solubility in mole fraction was obtained in neat PG (2.62 × 10−2) at 318.2 K. However, the minima of TRV solubility in the mole fraction was recorded in neat water (3.12 × 10−6) at 298.2 K. Thermodynamic calculation of TRV dissolution properties suggested an endothermic and entropy-driven dissolution of TRV in all studied mono-solvents and various PG + water mixtures. Solvation behavior evaluation indicated an enthalpy-driven mechanism as the main mechanism for TRV solvation. Based on these data and observations, PG has been chosen as the best mono-solvent for TRV solubilization.

Solubility and Thermodynamics of 6-Phenyl-4,5-dihydropyridazin-3(2H)-one in Various (PEG 400+Water) Mixtures

2019 ◽  
Vol 233 (2) ◽  
pp. 273-287 ◽  
Author(s):  
Mohd. Imran
Keyword(s):  
Polyethylene Glycol ◽  
Thermodynamic Analysis ◽  
Mole Fraction ◽  
Solubility Data ◽  
Polyethylene Glycol 400 ◽  
Isothermal Method ◽  
Peg 400 ◽  
Neat Water

Abstract The aim of this study was to determine the solubility of pyridazinone derivative 6-phenyl-4,5-dihydropyridazin-3(2H)-one (PDP-6) in different “polyethylene glycol 400 (PEG 400)+water” mixtures at temperatures “T=293.2 K to 313.2 K” and pressure “p=0.1 MPa”. The solubilities of PDP-6 were determined using an isothermal method and correlated with Apelblat, van’t Hoff and Yalkowsky–Roseman models. The maximum solubilities of PDP-6 in mole fraction were obtained in neat PEG 400 (8.46×10−2 at T=313.2 K). However, the minimum one was recorded in neat water (7.50×10−7 at T=293.2 K). Apparent thermodynamic analysis showed an endothermic dissolution of PDP-6 in all (PEG 400 water) mixtures. Based on the solubility data of the current study, PDP-6 has been considered as practically insoluble in water and soluble in PEG 400.

scholarly journals Solubility Data of the Bioactive Compound Piperine in (Transcutol + Water) Mixtures: Computational Modeling, Hansen Solubility Parameters and Mixing Thermodynamic Parameters

Molecules ◽  
2020 ◽  
Vol 25 (12) ◽  
pp. 2743 ◽  
Author(s):  
Faiyaz Shakeel ◽  
Nazrul Haq ◽  
Sultan Alshehri
Keyword(s):  
Activity Coefficient ◽  
Thermodynamic Parameters ◽  
Shake Flask ◽  
Pure Water ◽  
Bioactive Compound ◽  
Solubility Parameters ◽  
Mean Square ◽  
Hansen Solubility Parameters ◽  
Activity Coefficient Model ◽  
Hansen Solubility

The solubility values and thermodynamic parameters of a natural phytomedicine/nutrient piperine (PPN) in Transcutol-HP (THP) + water combinations were determined. The mole fraction solubilities (xe) of PPN in THP + water combinations were recorded at T = 298.2–318.2 K and p = 0.1 MPa by the shake flask method. Hansen solubility parameters (HSPs) of PPN, pure THP, pure water and THP + water mixtures free of PPN were also computed. The xe values of PPN were correlated well with “Apelblat, Van’t Hoff, Yalkowsky–Roseman, Jouyban–Acree and Jouyban–Acree–Van’t Hoff” models with root mean square deviations of < 2.0%. The maximum and minimum xe value of PPN was found in pure THP (9.10 × 10−2 at T = 318.2 K) and pure water (1.03 × 10−5 at T = 298.2 K), respectively. In addition, HSP of PPN was observed more closed with that of pure THP. The thermodynamic parameters of PPN were obtained using the activity coefficient model. The results showed an endothermic dissolution of PPN at m = 0.6–1.0 in comparison to other THP + water combinations studied. In addition, PPN dissolution was recorded as entropy-driven at m = 0.8–1.0 compared with other THP + water mixtures evaluated.

scholarly journals Solubilization, Hansen Solubility Parameters, Solution Thermodynamics and Solvation Behavior of Flufenamic Acid in (Carbitol + Water) Mixtures

Processes ◽  
2020 ◽  
Vol 8 (10) ◽  
pp. 1204 ◽  
Author(s):  
Faiyaz Shakeel ◽  
Sultan Alshehri
Keyword(s):  
Molecular Interactions ◽  
Mass Fraction ◽  
Pure Water ◽  
Solution Thermodynamics ◽  
Solubility Parameters ◽  
Flufenamic Acid ◽  
Hansen Solubility Parameters ◽  
Maximum Solubility ◽  
Experimental Solubility ◽  
Hansen Solubility

The solubilization, solution thermodynamics, solvation behavior and Hansen solubility parameters (HSPs) of an anti-inflammatory medicine flufenamic acid (FFA) in various Carbitol + water mixtures were evaluated in this study. The experimental solubility of FFA in mole fraction (xe) was measured at T = 298.2–318.2 K and p = 0.1 MPa using a static equilibrium method. The xe values of FFA in various Carbitol + water mixtures were correlated with van’t Hoff, Apelblat, Yalkowsky–Roseman, Jouyban–Acree and Jouyban–Acree–van’t Hoff models. All the studied models showed good correlation with mean error values of less than 2%. The xe value of FFA was found to increase significantly with the increase in temperature and Carbitol mass fraction in all Carbitol + water mixtures evaluated. The maximum and minimum xe values of FFA were recorded in pure Carbitol (2.81 × 10−1) at T = 318.2 K and pure water (5.80 × 10−7) at T = 298.2 K, respectively. Moreover, the HSP of FFA was found to be more closed with that of pure Carbitol, indicating the maximum solubility of FFA in pure Carbitol. The estimated values of activity coefficients showed higher molecular interactions in FFA–Carbitol combinations compared with FFA–water combinations. Thermodynamic studies indicated an endothermic and entropy-driven dissolution of FFA in all Carbitol + water mixtures. The solvation behavior of FFA was observed as enthalpy driven in all Carbitol + water combinations evaluated.

Solubility determination, computational modeling, Hansen solubility parameters and apparent thermodynamic analysis of brigatinib in (ethanol + water) mixtures

2020 ◽  
Vol 0 (0) ◽  
Author(s):  
Saad M. Alshahrani ◽  
Munerah M. Alfadhel ◽  
Khalil Y.R. Abujheisha ◽  
Bjad K. Almutairy ◽  
Ahmed S. Alalaiwe ◽  
...  
Keyword(s):  
Computational Modeling ◽  
Thermodynamic Parameters ◽  
Thermodynamic Analysis ◽  
Mole Fraction ◽  
Mass Fraction ◽  
Shake Flask ◽  
Solubility Parameters ◽  
Hansen Solubility Parameters ◽  
Solubility Determination ◽  
Hansen Solubility

AbstractThe solubility and various thermodynamic parameters of an antitumor drug brigatinib (BRN) in various ethanol (EtOH) + water (H2O) mixtures were determined in this study. The mole fraction solubility (xe) of BRN in various (EtOH + H2O) mixtures including pure EtOH and pure H2O was obtained at T = 298.2–323.2 K and p = 0.1 MPa by adopting a saturation shake flask method. Hansen solubility parameters (HSPs) of BRN, pure EtOH, pure H2O and (EtOH + H2O) mixtures free of BRN were also computed. The xe values of BRN were correlated using Van’t Hoff, Apelblat, Yalkowsky–Roseman, Jouyban–Acree and Jouyban–Acree–Van’t Hoff models with mean errors of <2.0%. The maximum and minimum xe value of BRN was obtained in pure EtOH (1.43 × 10−2 at T = 323.2 K) and pure H2O (3.08 × 10−6 at T = 298.2 K), respectively. The HSP of BRN was also found more closed with that of pure EtOH. The xe value of BRN was obtained as increasing significantly with the rise in temperature and increase in EtOH mass fraction in all (EtOH + H2O) mixtures including pure EtOH and pure H2O. The data of apparent thermodynamic analysis showed an endothermic and entropy-driven dissolution of BRN in all (EtOH + H2O) mixtures including pure EtOH and pure H2O.

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