Solid-liquid equilibrium of glucosamine hydrochloride in four binary solvents: Experiments, modeling, and molecular simulation

Du, Shichao; Pan, Zhiyong; Yu, Chuanping; Lu, J. G.; Zhang, Qian; Gong, Junbo; Wang, Yan

doi:10.1016/j.molliq.2023.122564

Cited by 2 publications

(5 citation statements)

References 37 publications

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“…The solubility of GAH in pure water has been reported in the literature [12]. The relative error of the solubility data between the literature and this work is less than 3.5%, which might be caused by differences in raw material resources.…”

Section: Experimental Solubility Datamentioning

confidence: 46%

“…As shown in Figure 2, Since some solution was left in the solid phase during filtration, a small amount of NaCl and KCl would be precipitated. It showed that the peak position of GAH was similar [12], and the diffraction peak of the KCl system appeared at 28.14° (which is circled in red), but its peak intensity was small. The main peak of NaCl coincided with the peak of GAH at 31.46° (which is circled in red), resulting in a stronger peak strength of 31.46° than that of a pure water system.…”

Section: Pxrd Analysismentioning

confidence: 94%

“…Research on GAH is mostly focused on pharmacological effects, but few on its dissolution thermodynamics [11]. Our team has studied the solid-liquid equilibrium of GAH in four binary solvents, but the solubility data of GAH in the literature is still insufficient [12]. Solubility is one of the most basic in crystallization research.…”

Section: Introductionmentioning

confidence: 99%

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Solubility and Crystallization of Glucosamine Hydrochloride in Water with the Presence of Additives

Pan,

Wang,

Xie

et al. 2023

Crystals

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Glucosamine hydrochloride (GAH) is a kind of natural hexose, which is used to promote the synthesis of mucopolysaccharides and improve the metabolism of articular cartilage. In this paper, the solubility of GAH in pure water and aqueous system with the presence of three kinds of additives (HCl, NaCl, KCl) at temperatures ranging from 278.15 K to 323.15 K was determined by gravimetric method. When there are additives in water, the solubility of GAH increases with the increase of temperature and decreases with the increase of concentration of the three kinds of additives. When the additives were at similar mole fractions, HCl led to the lowest solubility of GAH. The modified Apelblat model and van’t Hoff model were used to correlate the solubility data. The average relative deviation (ARD) data of Apelblat and van’t Hoff models were less than 5%, indicating good fitting results. Based on the thermodynamic data, the cooling crystallization process of GAH was performed. It was found that the additives could affect the crystal morphology, particle size, and yield of GAH products. This study supplemented the thermodynamic data of GAH and studied the cooling crystallization process in the presence of GAH additives, which provided important guidance for the optimization of the crystallization process.

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Section: Experimental Solubility Datamentioning

confidence: 46%

Section: Pxrd Analysismentioning

confidence: 94%

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Solubility and Crystallization of Glucosamine Hydrochloride in Water with the Presence of Additives

Pan,

Wang,

Xie

et al. 2023

Crystals

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“…The bulk solution was constructed containing 200 water molecules, 300 isopropanol molecules, and a certain number of solutes. The supersaturation of the solution was set to be 20 and the solute concentration was calculated based on the solubility of GAH in water-isopropanol mixtures at 298.15 K [35]. The solution layer was added to the top of the crystal surface, and a 50 Å vacuum slab was also included in the simulation box.…”

Section: Molecular Simulationsmentioning

confidence: 99%

“…Studies have found that GAH shows antioxidant activity, eliminating superoxide/hydroxyl radicals [34]. It has been reported that GAH is highly water-soluble [35]. In solid dispersion formulations, GAH could be used as potential carriers, which increases the dissolution of poorly watersoluble drugs, such as piroxicam and carbamazepine [36][37][38].…”

Section: Introductionmentioning

confidence: 99%

Hierarchical Structure of Glucosamine Hydrochloride Crystals in Antisolvent Crystallization

Du,

Yu,

Zhang

et al. 2023

Crystals

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The crystal morphology of glucosamine hydrochloride (GAH) during antisolvent crystallization was investigated in this work. Particles of different shapes, such as plate-like crystals, leaflike clusters, fan-like dendrites, flower-like aggregates, and spherulites, were produced by tuning the type of antisolvents and crystallization operating conditions. The hierarchical structures of GAH crystals tended to be formed in a water + isopropanol mixture. The effects of operation parameters on the polycrystalline morphology were studied, including crystallization temperature, solute concentration, feeding rate of GAH aqueous solution, solvent-to-antisolvent mass ratio, and stirring rate. The evolution process of GAH spherulites was monitored using SEM, indicating a crystallographic branching mode. The crystal habit was predicted to identify the dominant faces. Molecular dynamics simulations were performed and the interaction energy of solute or solvent molecules on crystal surfaces was calculated. The experimental and simulation studies help to understand the branching mechanism and design a desired particle morphology.

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Solid-liquid equilibrium of glucosamine hydrochloride in four binary solvents: Experiments, modeling, and molecular simulation

Cited by 2 publications

References 37 publications

Solubility and Crystallization of Glucosamine Hydrochloride in Water with the Presence of Additives

Solubility and Crystallization of Glucosamine Hydrochloride in Water with the Presence of Additives

Hierarchical Structure of Glucosamine Hydrochloride Crystals in Antisolvent Crystallization

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