Solubility of dicarbohydrazide bis[3-(5-nitroimino-1,2,4-triazole)] in common pure solvents and binary solvents at different temperatures

Ren, Jianrong; Chen, Dong; Yu, Yonggang; Li, Hongzhen

doi:10.1098/rsos.190728

Cited by 3 publications

(3 citation statements)

References 32 publications

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“…ChemEngineering 2023, 7, x FOR PEER REVIEW 10 of 19 The modified Apelblat model (Equation ( 2)) describes the relationship between the mole fraction solubility of a substance and temperature [15,16]. The regression parameters A, B, and C were estimated using the Excel add-in Solver.…”

Section: Solubility and Recrystallization Of Crt Form Amentioning

confidence: 99%

“…The relative deviation (RD) and relative average deviation (RAD) were calculated to determine the suitability of the modified Apelblat model for describing this particular process. RD and RAD values were calculated by the following equations: The modified Apelblat model (Equation ( 2)) describes the relationship between the mole fraction solubility of a substance and temperature [15,16]. The regression parameters A, B, and C were estimated using the Excel add-in Solver.…”

Section: Solubility and Recrystallization Of Crt Form Amentioning

confidence: 99%

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Crystallization Behavior of Ceritinib: Characterization and Optimization Strategies

Zokić,

Prlić Kardum

2023

ChemEngineering

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Because of the specific thermodynamic properties of active pharmaceutical ingredients, the process of crystallization often meets implementation challenges in the pharmaceutical industry. Therefore, it is essential to select the appropriate method and system for the crystallization of a drug. Ceritinib, an active ingredient in the treatment of lung cancer, was formed as a result of pH modification during the cooling crystallization of ceritinib dihydrochloride solution. By carrying out processes in various solvent systems, several polymorphs were produced. A combination of forms B and C was generated in the ethanol–water system, resulting in smaller crystals. The acetone–water system produced pure form A, which has larger crystals and is more applicable for forthcoming studies. To additionally enhance granulometric properties, ceritinib form A was recrystallized in tetrahydrofuran at different temperatures using antisolvent crystallization. Crystallization at a higher saturation temperature results in larger and more compact crystals, which enhances filtration and drying.

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Section: Solubility and Recrystallization Of Crt Form Amentioning

confidence: 99%

Section: Solubility and Recrystallization Of Crt Form Amentioning

confidence: 99%

Crystallization Behavior of Ceritinib: Characterization and Optimization Strategies

Zokić,

Prlić Kardum

2023

ChemEngineering

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“…Solubility of supercritical CO 2 in polymers is the key factor affecting the performance of foamed materials and also widely used in the extraction and separation of various chemicals and the preparation and modification of new materials, displaying good prospects in theoretical research and application [1][2][3][4][5][6]. Under the supercritical conditions of high temperature and high pressure, the dissolution behaviour is affected by many factors and shows nonlinear, non-equilibrium, dynamic and critical properties, which result in the difficulty in the study of dissolution experiments [7][8][9][10][11][12][13][14][15].…”

Section: Introductionmentioning

confidence: 99%

A double-population chaotic self-adaptive evolutionary dynamics model for the prediction of supercritical carbon dioxide solubility in polymers

Yan

Zhang

et al. 2022

R. Soc. open sci.

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Solubility of gas in polymers is an important physico-chemical property of foam materials and widely used in the preparation and modification of new materials. Under the conditions of high temperature and high pressure, the dissolution process is a nonlinear, non-equilibrium and dynamic process, so it is difficult to establish an accurate solubility calculation model. Inspired by particle dynamics and evolutionary algorithm, this paper proposes a hybrid model based on chaotic self-adaptive particle dynamics evolutionary algorithm (CSA-PD-EA), which can use the iterative process of particles in evolutionary algorithms at the dynamic level to simulate the mutual diffusion process of molecules during dissolution. The predicted solubility of supercritical CO 2 in poly(d,l-lactide- co -glycolide), poly(l-lactide) and poly(vinyl acetate) indicated that the comprehensive prediction performance of the CSA-PD-EA model was high. The calculation error and correlation coefficient were, respectively, 0.3842 and 0.9187. The CSA-PD-EA model showed prominent advantages in accuracy, efficiency and correlation over other computational models, and its calculation time was 4.144–15.012% of that of other dynamic models. The CSA-PD-EA model has wide application prospects in the computation of physical and chemical properties and can provide the basis for the theoretical calculation of multi-scale complex systems in chemistry, materials, biology and physics.

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Solvent Replacement Strategies for Processing Pharmaceuticals and Bio-Related Compounds—A Review

Lee,

Chong,

Ota

et al. 2024

Liquids

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An overview of solvent replacement strategies shows that there is great progress in green chemistry for replacing hazardous di-polar aprotic solvents, such as N,N-dimethylformamide (DMF), 1-methyl-2-pyrrolidinone (NMP), and 1,4-dioxane (DI), used in processing active industrial ingredients (APIs). In synthetic chemistry, alcohols, carbonates, ethers, eucalyptol, glycols, furans, ketones, cycloalkanones, lactones, pyrrolidinone or solvent mixtures, 2-methyl tetrahydrofuran in methanol, HCl in cyclopentyl methyl ether, or trifluoroacetic acid in propylene carbonate or surfactant water (no organic solvents) are suggested replacement solvents. For the replacement of dichloromethane (DCM) used in chromatography, ethyl acetate ethanol or 2-propanol in heptanes, with or without acetic acid or ammonium hydroxide additives, are suggested, along with methanol acetic acid in ethyl acetate or methyl tert-butyl ether, ethyl acetate in ethanol in cyclohexane, CO2-ethyl acetate, CO2-methanol, CO2-acetone, and CO2-isopropanol. Supercritical CO2 (scCO2) can be used to replace many organic solvents used in processing materials from natural sources. Vegetable, drupe, legume, and seed oils used as co-extractants (mixed with substrate before extraction) can be used to replace the typical organic co-solvents (ethanol, acetone) used in scCO2 extraction. Mixed solvents consisting of a hydrogen bond donor (HBD) solvent and a hydrogen bond acceptor (HBA) are not addressed in GSK or CHEM21 solvent replacement guides. Published data for 100 water-soluble and water-insoluble APIs in mono-solvents show polarity ranges appropriate for the processing of APIs with mixed solvents. When water is used, possible HBA candidate solvents are acetone, acetic acid, acetonitrile, ethanol, methanol, 2-methyl tetrahydrofuran, 2,2,5,5-tetramethyloxolane, dimethylisosorbide, Cyrene, Cygnet 0.0, or diformylxylose. When alcohol is used, possible HBA candidates are cyclopentanone, esters, lactone, eucalytol, MeSesamol, or diformylxylose. HBA—HBA mixed solvents, such as Cyrene—Cygnet 0.0, could provide interesting new combinations. Solubility parameters, Reichardt polarity, Kamlet—Taft parameters, and linear solvation energy relationships provide practical ways for identifying mixed solvents applicable to API systems.

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Solubility of dicarbohydrazide bis[3-(5-nitroimino-1,2,4-triazole)] in common pure solvents and binary solvents at different temperatures

Cited by 3 publications

References 32 publications

Crystallization Behavior of Ceritinib: Characterization and Optimization Strategies

Crystallization Behavior of Ceritinib: Characterization and Optimization Strategies

A double-population chaotic self-adaptive evolutionary dynamics model for the prediction of supercritical carbon dioxide solubility in polymers

Solvent Replacement Strategies for Processing Pharmaceuticals and Bio-Related Compounds—A Review

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