Abstract
The process of encoding the structure of chemicals by molecular descriptors is a crucial step in quantitative structure-activity/property relationships (QSAR/QSPR) modeling. Since ionic liquids (ILs) are disconnected structures, various ways of representing their structure are used in the QSAR studies: the models can be based on descriptors either derived for particular ions or for the whole ionic pair. We have examined the influence of the type of IL representation (separate ions vs. ionic pairs) on the model’s quality, the process of the automated descriptors selection and reliability of the applicability domain (AD) assessment. The result of the benchmark study showed that a less precise description of ionic liquid, based on the 2D descriptors calculated for ionic pairs, is sufficient to develop a reliable QSAR/QSPR model with the highest accuracy in terms of calibration as well as validation. Moreover, the process of a descriptors’ selection is more effective when the possible number of variables can be decreased at the beginning of model development. Additionally, 2D descriptors usually demand less effort in mechanistic interpretation and are more convenient for virtual screening studies.
Highlights
IntroductionIonic liquids (ILs) create a wide group of chemicals built of varied types of cations and anions
Ionic liquids (ILs) create a wide group of chemicals built of varied types of cations and anions.Their characteristic properties that can be precisely adjusted by structural modifications of particular ions make them a promising group of chemical materials [1]
The selection of an ionic liquid having the optimal combination of the required properties is achievable by applying computational techniques such as the quantitative structure-activity/property relationship (QSAR/quantitative structure-property relationships (QSPR)) approach [2]
Summary
Ionic liquids (ILs) create a wide group of chemicals built of varied types of cations and anions Their characteristic properties (e.g., melting point less than 100 ◦ C; low vapor pressure; stability at wide range of temperatures; ability to serve as good solvents for various compounds) that can be precisely adjusted by structural modifications of particular ions make them a promising group of chemical materials [1]. They have found applications in different fields such as electrochemistry, separation and extraction techniques, synthesis, catalysis and biomass processing. QSAR/QSPR provides an opportunity to predict the property of interest for a number of empirically untested ILs based on the previously defined relationship between the variation in their chemical structures (encoded by a series of numerical values, so-called ‘descriptors’, e.g., the number of double bonds in the molecule) and the property (e.g., density, viscosity, octanol-water partition coefficient)
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