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.
keywords
SCREENING MODEL; CARBOXYLIC-ACIDS; SOLID-STATE; FUSION; SUBLIMATION; PREDICTION; SEPARATION; SYSTEMS; ENTHALPIES; SOLUBILITY
subject category
Thermodynamics; Chemistry; Engineering
authors
Abranches, DO; Larriba, M; Silva, LP; Melle-Franco, M; Palomar, JF; Pinho, SP; Coutinho, JAP
our authors
Dinis O. Abranches
Research Fellowship
João Manuel Costa Araújo Pereira Coutinho
Vice-Director
Liliana Patrocínio da Silva
PhD Student
Manuel Melle-Franco
Principal ResearcherGroups
4 - Biorefineries, Biobased Materials and Recycling
6 - Computer Simulation and Multiscale Modeling
Projects
CICECO - Aveiro Institute of Materials (UID/CTM/50011/2013)
MultiBiorefinery - Multi-purpose strategies for broadband agro-forest and fisheries by-products valorization: a step forward for a truly integrated biorefinery (SAICTPAC/0040/2015)
DeepBiorefinery - Natural Deep Eutectic Solvents: A platform to Boost Eucalyptus globulus and Quercus suber cork integrated Biorefinerie (DeepBiorefinery )
acknowledgements
This work was developed in the scope of the project CICECO - Aveiro Institute of Materials, POCI-01-0145-FEDER-007679 (Ref. FCT UID/CTM/50011/2013) and Associate Laboratory LSRE-LCM, POCI-01-0145-FEDER-006984 (Ref. FCT UID/EQU/50020/2013), and project MultiBiorefinery (POCI-01-0145-FEDER-016403), financed by national funds through the FCT/MEC and when appropriate co-financed by FEDDER under the PT2020 Partnership Agreement. FCT is also acknowledged for funding the project DeepBiorefinery (PTDC/AGRTEC/1191/2014). Marcos Larriba also thanks Ministerio de Eduacion, Cultura y Deporte of Spain for awarding him a Jose Castillejo postdoctoral mobility grant (CAS17/00018).