Using COSMO-RS to design choline chloride pharmaceutical eutectic solvents
authors Abranches, DO; Larriba, M; Silva, LP; Melle-Franco, M; Palomar, JF; Pinho, SP; Coutinho, JAP
nationality International
journal FLUID PHASE EQUILIBRIA
author keywords COSMO-RS; Green solvents; Predictive model; Pharmaceuticals
keywords SCREENING MODEL; CARBOXYLIC-ACIDS; SOLID-STATE; FUSION; SUBLIMATION; PREDICTION; SEPARATION; SYSTEMS; ENTHALPIES; SOLUBILITY
abstract 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. (C) 2019 Elsevier B.V. All rights reserved.
publisher ELSEVIER
issn 0378-3812
year published 2019
volume 497
beginning page 71
ending page 78
digital object identifier (doi) 10.1016/j.fluid.2019.06.005
web of science category Thermodynamics; Chemistry, Physical; Engineering, Chemical
subject category Thermodynamics; Chemistry; Engineering
unique article identifier WOS:000478711800007
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journal impact factor 2.197
5 year journal impact factor 2.214
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