Advisor(s)
Abstract(s)
Deep eutectic solvents (DES) present interesting properties, mostly connected to their solvation ability,
and have been subject to much research in the recent past. Currently, the discovery of new eutectic
solvents is accomplished by experimentally measuring the eutectic point of random systems, often using
choline chloride as a hydrogen bond acceptor. In this work, the eutectic temperatures of new choline
chloride-based eutectic systems were experimentally assessed. These data, along with other previously
reported in the literature, were used to evaluate a method based on COSMO-RS to predict the eutectic
temperature of choline-chloride based mixtures. The predictive methodology herein developed allows
for the quick scanning of a large matrix of systems in order to identify those more promising to be in the
liquid state at a given temperature. To validate this method, the eutectic temperature of pharmaceutical
drug mixtures was predicted and, then, assessed experimentally, showing that COSMO-RS is useful in the
design of liquid drug-based formulations.
Description
Keywords
COSMO-RS Green solvents Pharmaceuticals Predictive model
Pedagogical Context
Citation
Abranches, Dinis O.; Larriba, Marcos; Silva, Liliana P.; Melle-Franco, Manuel; Palomar, José F.; Pinho, Simão P.; Coutinho, João A.P. (2019). Using COSMO-RS to design choline chloride pharmaceutical eutectic solvents. Fluid Phase Equilibria. ISSN 0378-3812. 497, p. 71-78