Probing the Environmental Toxicity of Deep Eutectic Solvents and Their Components: An In Silico Modeling Approach

• Type: Article in International Scientific Journal
• Date: 2019

Authors

Halder, AK (Author) Other; Natalia N D S Cordeiro (Author) FCUP

Journal

The Journal is awaiting validation by the Administrative Services.

Title: ACS SUSTAINABLE CHEMISTRY & ENGINEERING

Vol. 7

ISSN: 2168-0485

Indexing

ISI Web of Knowledge - 84 Citations

Scopus - 96 Citations

Other information

Authenticus ID: P-00Q-QGA

DOI: 10.1021/acssuschemeng.9b01306

Abstract (EN): Because of the increasing demand of greener solvents, deep eutectic solvents (DES) have just emerged as low-cost alternative solvents for a broad range of applications. However, recent toxicity assay studies showed a non-negligible toxic behavior for these solvents and their components. Alternative in silico-based approaches such as the one proposed here, multitasking-Quantitative Structure Toxicity Relationships (mtk-QSTR), are increasingly used for risk assessment of chemicals to speed up policy decisions. This work reports a mtk-QSTR modeling of 572 DES and their components under multiple experimental conditions. To set up a reliable model from such data, we examined here the use of 0D-2D descriptors along with classification analysis, and the Box-Jenkins approach. This procedure led to a final mtk-QSTR model with high overall accuracy and predictivity (ca. 90%). The model highlights also the crucial role that polarizability, electronegativity, hydrogen-bond donor (HBD), and topological properties play into the DES toxicity. Furthermore, with the help of the derived mtk-QSTR model, 30 different HBD components were ranked on the basis of their toxic contributions to DES. More importantly, the proposed in silico modeling approach is shown to be a valuable tool to mine relevant STR information, therefore guiding the rational design of potentially safe DES.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 23