Refractive index prediction of deep eutectic solvents by molecular approaches

In this work, new quantitative structure-property relationship (QSPR) and group contribution (GC) models were presented for prediction of the refractive index of chloride and bromide-based deep eutectic solvents (DESs). In order to develop these models, comprehensive literature search was conducted to collect large database of the refractive index of DESs. By using the modified particle swarm optimization (MPSO) method based on multiple linear regression (MLR), suitable molecular parameters were selected and linear models were developed. Statistical analysis of the proposed QSPR models shows that they have the squared correlation coefficient (R-2) of 0.9395 and 0.8965 for DESs with anion part of chloride and bromide, respectively, while the R-2 of GC models for chloride and bromide-based DESs are 0.9666 and 0.8932, respectively. The obtained results in this study indicate that the QSPR and GC models are proper approaches to predict the refractive index of DESs with high accuracy and reliability and modeling of other properties of DESs by these approaches can be suggested. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

New QSPR and GC models were developed for predicting the refractive index of chloride and bromide-based deep eutectic solvents (DESs) with high accuracy and reliability, indicating that these models are proper approaches for modeling other properties of DESs as well.