Investigation of the Phase Behavior of a HNIW·TNT Cocrystal System and Construction of Ternary Phase Diagrams

Jia, Qian; Zhang, Jiaoqiang; Zhang, Shijie; Lei, Duo; Xu, Yunlong; Kou, Kaichang

doi:10.1021/acs.cgd.9b00845

Cited by 7 publications

(7 citation statements)

References 42 publications

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“…Phase diagram is a useful method to study the appropriate ranges of co-crystal by measuring the concentration of the saturated solubility of the compounds. For highly soluble compounds and chemicals without UV absorption [ 46 , 47 ], the solubility curve can be drawn by recording the amount of solvents and compounds used in preparing saturated solutions at different ratios. However, error can be brought into the results due to the volatilization of solvents and the measurement of researches on the saturated solutions.…”

Section: Resultsmentioning

confidence: 99%

A Novel Co-Crystal of Bexarotene and Ligustrazine Improves Pharmacokinetics and Tissue Distribution of Bexarotene in SD Rats

et al. 2020

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Bexarotene (BEX), a specific retinoic acid X receptor (RXR) agonist granted by Food and Drug Administration (FDA) approval for the clinical treatment of T cell lymphoma, has now been found to exert pharmacological effects in the nervous system, with low bioavailability and poor cerebral distribution limiting its application in treatment on neurological disorders. Pharmaceutical co-crystal was a helpful method to improve the bioavailability and tissue distribution of active pharmaceutical ingredients (APIs). Here, 2bexarotene-ligustrazine (2BEX-LIG), a novel co-crystal system of BEX and ligustrazine (LIG) of which with BEX is an API, was constructed with satisfactory stability and enhanced solubility. The pharmacokinetics characteristics of BEX were detected, and the results showed that the absolute bioavailability and the cerebral concentration of BEX in rats administrated with 2BEX-LIG were enhanced from 22.89% to 42.86% and increased by 3.4-fold, respectively, compared with those in rats administrated an equivalent of BEX. Hence, our present study indicated that the novel co-crystal of 2BEX-LIG contributed to improving BEX oral bioavailability and cerebral distribution, thereby providing significant advantages for clinical application of brain tumors and other neurological diseases.

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Section: Resultsmentioning

confidence: 99%

A Novel Co-Crystal of Bexarotene and Ligustrazine Improves Pharmacokinetics and Tissue Distribution of Bexarotene in SD Rats

et al. 2020

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“…Ternary phase diagrams provide information about the phase behavior of two pure components dissolved in a solvent in addition to the thermodynamically stable region of all the prevailing phases in the cocrystallization process [ 102 , 103 ]. The choice of a solvent plays a significant role in determining the position and size of a region of a cocrystal phase that is thermodynamically stable [ 104 ]. In any solvent/solute system, the symmetry of the phase diagram is a function of the extent of solubility of both pure components for a pure and a mixture solvent system.…”

Section: Thermodynamic Aspects Of Eccsmentioning

confidence: 99%

Recent Progress on Synthesis, Characterization, and Performance of Energetic Cocrystals: A Review

Sultan

Haq

et al. 2022

Molecules

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In the niche area of energetic materials, a balance between energy and safety is extremely important. To address this “energy–safety contradiction”, energetic cocrystals have been introduced. The investigation of the synthesis methods, characteristics, and efficacy of energetic cocrystals is of the utmost importance for optimizing their design and development. This review covers (i) various synthesis methods for energetic cocrystals; (ii) discusses their characteristics such as structural properties, detonation performance, sensitivity analysis, thermal properties, and morphology mapping, along with other properties such as oxygen balance, solubility, and fluorescence; and (iii) performance with respect to energy contents (detonation velocity and pressure) and sensitivity. This is followed by concluding remarks together with future perspectives.

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“…Kou’s research group has systematically studied the dissolution thermodynamic of a 1:1 HNIW/TNT cocrystal, − including the solubility data measurement in nine pure organic solvents and two kinds of EA-based binary solvents via the gravimetric method, dissolution behaviors in DMF and DMSO, ternary phase diagrams constructed in ACN and EA, and thermodynamic parameters calculated by different models. In order to select appropriate experimental conditions to synthesize cocrystals, shown in Figure a–c, the ternary phase diagrams for HNIW and TNT in ACN and EA at 298 and 308 K have been investigated …”

Section: Dissolution Thermodynamics In Organic Solvent Systemsmentioning

confidence: 99%

Phase Equilibrium and Thermodynamics Studies on Dissolving Processes of Energetic Compounds: A Brief Review

Tang²,

Fu³

et al. 2021

Crystal Growth & Design

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Crystallization engineering as one of the most typical modification technologies for energetic materials (EMs) has attracted more and more attention due to its facileness and cost-effectiveness. As preliminary and basic research, dissolution thermodynamics is of great significance for crystal quality control during the crystallization process, from which information on the dependence of the solubility on temperature, the metastable zone width, ternary phase diagrams, and thermodynamic parameters can be obtained. The solvent type, solution concentration, temperature, as well as crystallization method could be determined, which are crucial and fundamental factors affecting the crystal habit and structure of EMs. This review focuses on the recent advances on studies of the solid−liquid equilibrium, solubility measurements, correlation of solubility data via different empirical/semiempirical models, calculation of thermodynamic parameters of pure EMs, energetic cocrystals, and some novel energetic compounds and salts as typical examples. This review is narrated based on the diverse solvent systems, such as pure/binary organic solvents, ionic liquids, supercritical fluids, acid/alkaline solutions, and melting systems, based on which further research directions are proposed. This short review on the dissolution thermodynamics of EMs aims to provide researchers with meaningful information on the reliable implementation of crystallization experiments for desired crystal morphologies and structures.

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Investigation of the Phase Behavior of a HNIW·TNT Cocrystal System and Construction of Ternary Phase Diagrams

Cited by 7 publications

References 42 publications

A Novel Co-Crystal of Bexarotene and Ligustrazine Improves Pharmacokinetics and Tissue Distribution of Bexarotene in SD Rats

A Novel Co-Crystal of Bexarotene and Ligustrazine Improves Pharmacokinetics and Tissue Distribution of Bexarotene in SD Rats

Recent Progress on Synthesis, Characterization, and Performance of Energetic Cocrystals: A Review

Phase Equilibrium and Thermodynamics Studies on Dissolving Processes of Energetic Compounds: A Brief Review

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