Density of Deep Eutectic Solvents: The Path Forward Cheminformatics-Driven Reliable Predictions for Mixtures

• Tipo: Artigo em Revista Científica Internacional
• Data: 2021

Autores

Halder, AK (Autor) Outra; Haghbakhsh, R (Autor) Outra; Voroshylova, IV (Autor) FCUP; Duarte, ARC (Autor) Outra; Natalia N D S Cordeiro (Autor) FCUP

Revista

Título: Molecules

Vol. 2

Página Final: 5779

ISSN: 1420-3049

Editora: MDPI

Indexação

ISI Web of Knowledge - 8 Citações

Scopus - 8 Citações

Outras Informações

ID Authenticus: P-00V-FYS

DOI: 10.3390/molecules26195779

Abstract (EN): Deep eutectic solvents (DES) are often regarded as greener sustainable alternative solvents and are currently employed in many industrial applications on a large scale. Bearing in mind the industrial importance of DES-and because the vast majority of DES has yet to be synthesized-the development of cheminformatic models and tools efficiently profiling their density becomes essential. In this work, after rigorous validation, quantitative structure-property relationship (QSPR) models were proposed for use in estimating the density of a wide variety of DES. These models were based on a modelling dataset previously employed for constructing thermodynamic models for the same endpoint. The best QSPR models were robust and sound, performing well on an external validation set (set up with recently reported experimental density data of DES). Furthermore, the results revealed structural features that could play crucial roles in ruling DES density. Then, intelligent consensus prediction was employed to develop a consensus model with improved predictive accuracy. All models were derived using publicly available tools to facilitate easy reproducibility of the proposed methodology. Future work may involve setting up reliable, interpretable cheminformatic models for other thermodynamic properties of DES and guiding the design of these solvents for applications.</p>

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 18