In Silico Prediction of Melting Points of Ionic Liquids by Using Multilayer Perceptron Neural Networks

Abstract

Quantitative structureÀproperty relationship (QSPR) was used to predict melting points of 62 ionic liquids (ILs), which include ammonium, pyrrolidiniu, imidazolium, pyridiniu, piperidiniu, phosphonium ionic liquid salts. The structures of ionic liquids were optimized by Hyperchem software and MOPAC program, and stepwise multiple linear regression method was applied to select the relevant structural descriptors. The predicting models correlating selected descriptors and melting points were set up using multiple linear regressions (MLR) and multilayer perceptron neural network (MLP NN), separately. The obtained linear and nonlinear QSPR models were validated by internal and external test sets. According to the obtained results, the correlation coefficients between predicted and experimental melting points for training, test and validation sets were; 0.91, 0.86 and 0.79 for MLR model. These values for MLP NN model were; 0.97, 0.96 and 0.85, respectively. The results of this study revealed the high applicability of QSPR approach to melting point prediction of ILs.