4.5 Article

Thermodynamic and molecular investigation into the solubility, stability and self-assembly of gabapentin anhydrate and hydrate

Journal

JOURNAL OF CHEMICAL THERMODYNAMICS
Volume 113, Issue -, Pages 132-143

Publisher

ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jct.2017.05.041

Keywords

Gabapentin; Solubility; Molecular dynamic simulation; Water activity; Stability

Funding

  1. National Natural Science Foundation of China [NNSFC 81361140344, NNSFC 21376164]
  2. National 863 Program [2015AA021002]
  3. Major Science and Technology Program for Water Pollution Control and Treatment [2015ZX07202-013]
  4. Tianjin Science and Technology Project [15JCZDJC33200]

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Solubility of gabapentin anhydrate/monohydrate in alcohol-water mixtures was experimentally determined. An interesting trend of the solubility was found, which showed both maximum and minimum solubility with different solvent compositions at one temperature. Molecular dynamics simulations were carried out to explore the effect of solvent composition on the solubility, indicating that the water association played an important role. Critical water activity and the transition temperature of gabapentin anhydrate/hydrate were also determined, and a relationship between them was established to investigate the factors influencing the hydration. Furthermore, the ternary phase diagram of (gabapentinethanol-water) at 293.15 K was built by slurry experiments for further understanding of the crystal form transformation, which confirmed the stability regions of anhydrate/monohydrate and verified the above established relations. Then the dehydration/hydration process in the solution can be predicted and controlled, thus obtaining the desired product. (C) 2017 Elsevier Ltd.

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