OPTIMIZATION OF DRUG SOLUBILITY USING ASPEN PLUS: ACETYLSALICYLIC ACID (ASPIRIN) SOLUBILITY – A SECOND CASE STUDY

  • KAMAL I AL-MALAH Department of Chemical Engineering, Higher Colleges of Technology, Ruwais, Abu-Dhabi, UAE.

Abstract

Objective: The objective of the study is to optimize the solubility of a drug or a drug-like molecule using Aspen Plus simulation platform. Aspirin (solute) was taken as the second case study. The following solvents were used in our dry (virtual) laboratory experiment: Water, acetone, ethanol, and ethylene-glycol-mono-propyl-ether (PROPGLYC).


Methods: A simplified process flow sheet made of a single mixing tank where it has five feed streams, representing the solute, the water, and the set of three organic solvents, and one product stream where aspirin is either solubilized (liquid solution) or remains as solid crystal. Minimization of the molar Gibbs free energy of mixing, ΔGmix, was used as an objective function from an optimization point of view. The Non-random Two-liquid property method was used to analyze the solution properties.


Results: Using the molar Gibbs free energy of mixing, ΔGmix, as a criterion of solution thermodynamic stability, it was found that the most stable solution is the quinary mixture made of 24.42% aspirin, 10.22% water, 21.08% acetone, 19.51% ethanol, and 24.77 mole % PROPGLYC.


Conclusions: Exploiting Aspen Plus can be extended to handle the solubility of a new drug-like molecule once it is defined within its molecular editor with a little knowledge such as density and/or melting point.

Keywords: Solubility, Acetylsalicylic acid, Aspen plus, Optimization, Aspirin, Gibbs free energy

References

1. Osborne C, Pack M. Aspirin. London, UK: Royal Society of Chemistry, Burlington House; 2003. Available from: https://www.edu.rsc.org/download?ac=11241. [Last accessed on 2020 Jan 15].
2. Maia GD, Giulietti M. Solubility of acetylsalicylic acid in ethanol, acetone, propylene glycol, and 2-propanol. J Chem Eng Data 2008;53:256-8.
3. Huang Z, Chiew YC, Lu WD, Kawi S. Solubility of aspirin in supercritical carbon dioxide/alcohol mixtures. Fluid Phase Equilib 2005;237:9-15.
4. Mota FL, Queimada AJ, Pinho SP, Macedo EA. Solubility of drug-like molecules in pure organic solvents with the CPA EoS. Fluid Phase Equilib 2011;303:62-70.
5. Al-Malah KI. Aqueous solubility of a diatomic molecule as a function of its size & electronegativity difference. J Mol Model 2011;17:325-31.
6. Al-Malah KI. Aqueous solubility of a simple (single-carbon) organic molecule as a function of its size & dipole moment. J Mol Model 2011;17:1029-34.
7. Al-Malah K. Prediction of aqueous solubility of organic solvents as a function of selected molecular properties. J Pharm Drug Delivery Res 2012;1:1-7.
8. Al-Malah K. Optimization of drug solubility using aspen plus: Acetaminophen solubility, a case study. Int J Pharmacognosy 2018;5:724-31.
9. Al-Malah K. Aspen Plus: Chemical Engineering Applications. New York, USA: Wiley and Sons Inc.; 2016.
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How to Cite
AL-MALAH, K. I. “OPTIMIZATION OF DRUG SOLUBILITY USING ASPEN PLUS: ACETYLSALICYLIC ACID (ASPIRIN) SOLUBILITY – A SECOND CASE STUDY”. Asian Journal of Pharmaceutical and Clinical Research, Vol. 13, no. 4, Mar. 2020, pp. 178-84, doi:10.22159/ajpcr.2020.v13i4.37143.
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