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.
Highlights
IntroductionO-Acetylsalicylic acid, 2-Acetoxybenzoic acid, or aspirin, with the linear formula (2-(CH3CO2)-C6H4-CO2H), belongs to the family of medications called analgesics (pain relievers), antipyretics (fever reducers), antiinflammatories (inflammation reducers), and platelet aggregation inhibitors (anti-clotting agents)
O-Acetylsalicylic acid, 2-Acetoxybenzoic acid, or aspirin, with the linear formula (2-(CH3CO2)-C6H4-CO2H), belongs to the family of medications called analgesics, antipyretics, antiinflammatories, and platelet aggregation inhibitors
Using the molar Gibbs free energy of mixing, ∆Gmix, 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
Summary
O-Acetylsalicylic acid, 2-Acetoxybenzoic acid, or aspirin, with the linear formula (2-(CH3CO2)-C6H4-CO2H), belongs to the family of medications called analgesics (pain relievers), antipyretics (fever reducers), antiinflammatories (inflammation reducers), and platelet aggregation inhibitors (anti-clotting agents). It has a limited solubility in water, which amounts to 2–4 mg/mL and its solubility varies significantly with temperature [1]. The solvent that presented the lowest average percentage logarithmic deviation, concerning the ideality of the system, was ethanol, and the highest value of average percentage logarithmic deviation was found in propylene glycol solutions They contrasted their experimental solubility data versus those predicted by the Nývlt model and found that the Nývlt model was capable of properly representing the experimental data
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