Applying Molecular Approaches to the Estimation of Surface Tension of Deep Eutectic Solvents

In this study, simple linear quantitative structure–property relationship (QSPR) and group contribution (GC) models were developed that could be used for predicting the surface tension of various chloride and bromide-based deep eutectic solvents (DESs) at different temperatures. An extensive literature survey is conducted to compile a database comprised of 126 DESs and consisted of 781experimental data values. The modified particle swarm optimization-multiple linear regression (MPSO–MLR) method was applied to select suitable variables (molecular parameters) and to develop the linear models. The proposed QSPR models have the average absolute relative deviation ( AARD% ) of 4.14% and 2.12% for DESs with anion part of chloride and bromide, respectively. The simple GC models show a low AARD% of 5.99% and 2.39% for chloride and bromide-based DESs, respectively. The effect of molecular structures of cations and HBDs on surface tension of chloride and bromide-based DESs is evaluated and the applicability domain of QSPR models is discussed.