QSPR modeling of thiophene distribution between deep eutectic solvent (DES) and hydrocarbon phases: Effect of hydrogen bond donor (HBD) structure

Abstract

In the present study, the Quantitative Structure-Property Relationship (QSPR) method has been used to investigate the effects of different hydrogen bond donor (HBD) structures on the thiophene distribution (β2) between choline chloride (ChCl) based deep eutectic solvent (DES) and hydrocarbon phases in the ternary systems. The effect of HBD structures was examined for ternary systems containing different hydrocarbons in different temperatures and different ChCl as hydrogen bond acceptor (HBA) to HBD molar ratios. Twelve different datasets with 504 data points were chosen from the literature for model development. The selected data covers {([ChCl/x.HBD]–thiophene–different hydrocarbon solvents): x = 5, and 7, Temperature = 298.15 K , 308.15 K}. It was found that β2 was influenced by the “IC1” and “CIC1” descriptors of HBD, belonging to the topological descriptors. According to the values of the statistical parameters, the kind of HBD molecular structures can affect β2 noticeably. It was also found that increasing and decreasing the values of the IC1 and CIC1 descriptors of HBD lead to an increase in β2, respectively. It should be noted that IC1 and CIC1 are based on the concept of the neighborhood of the chemical graph in which the atoms and situation of edges are assumed. The selected molecular descriptors specifically indicate the degree of structural symmetry in the molecular graph.