title: ILPC: simple chemometric tool supporting the design of ionic liquids.
abstract: BACKGROUND
  Ionic liquids (ILs) found a variety of applications in today's chemistry. Since their properties depend on the ions constituting particular ionic liquid, it is possible to synthetize IL with desired specification, dependently on its further function. However, this task is not trivial, since knowledge regarding the influence of particular ion on the property of concern is crucial. Therefore, there is a strong need for new, fast and inexpensive methods supporting the process of ionic liquids' design, making it possible to predefine IL's properties even before the synthesis.
  
  
  RESULTS
  We have developed a simple tool (called Ionic Liquid PhysicoChemical predictor: ILPC) that allows for the simultaneous qualitative prediction of four physicochemical properties of ionic liquids: viscosity, n-octanol-water partition coefficient, solubility and enthalpy of fusion. By the means of Principal Component Analysis, we studied 172 ILs and defined distribution trends of those four properties, dependently on the ILs structures. We proved that the qualitative prediction of mentioned properties could be performed on the basis of most simple information we can deliver about ILs, which are their molecular formulas.
  
  
  CONCLUSIONS
  Created tool presented in this paper allows fast, pre-synthesis screening of ILs, with the omission of any experimental steps. It can be helpful in the process of designing ILs with preferred properties. We proved that the information encrypted in molecular formula of ionic liquid could be a valuable source of knowledge regarding the IL's viscosity, n-octanol-water partition coefficient, solubility and enthalpy of fusion. Moreover, we proved that the influence of both ions, constituting the IL, on each of those four properties indicates same, additive trend.Graphical AbstractSchematic representation of ILPC performance - the exact position of the ionic liquid on the linear map is determined by its chemical structure.
authors.affiliation: Laboratory of Environmental Chemometrics, Faculty of Chemistry, Institute for Environmental and Human Health Protection, University of Gdańsk, Wita Stwosza 63, 80-308 Gdańsk, Poland.
authors.forename: Maciej
authors.initials: M
authors.lastname: Barycki
authors.affiliation: Laboratory of Environmental Chemometrics, Faculty of Chemistry, Institute for Environmental and Human Health Protection, University of Gdańsk, Wita Stwosza 63, 80-308 Gdańsk, Poland.
authors.forename: Anita
authors.initials: A
authors.lastname: Sosnowska
authors.affiliation: Laboratory of Environmental Chemometrics, Faculty of Chemistry, Institute for Environmental and Human Health Protection, University of Gdańsk, Wita Stwosza 63, 80-308 Gdańsk, Poland.
authors.forename: Magdalena
authors.initials: M
authors.lastname: Piotrowska
authors.affiliation: Laboratory of Environmental Chemometrics, Faculty of Chemistry, Institute for Environmental and Human Health Protection, University of Gdańsk, Wita Stwosza 63, 80-308 Gdańsk, Poland.
authors.forename: Piotr
authors.initials: P
authors.lastname: Urbaszek
authors.affiliation: Laboratory of Environmental Chemometrics, Faculty of Chemistry, Institute for Environmental and Human Health Protection, University of Gdańsk, Wita Stwosza 63, 80-308 Gdańsk, Poland.
authors.forename: Anna
authors.initials: A
authors.lastname: Rybinska
authors.affiliation: Laboratory of Environmental Chemometrics, Faculty of Chemistry, Institute for Environmental and Human Health Protection, University of Gdańsk, Wita Stwosza 63, 80-308 Gdańsk, Poland.
authors.forename: Monika
authors.initials: M
authors.lastname: Grzonkowska
authors.affiliation: Laboratory of Environmental Chemometrics, Faculty of Chemistry, Institute for Environmental and Human Health Protection, University of Gdańsk, Wita Stwosza 63, 80-308 Gdańsk, Poland.
authors.forename: Tomasz
authors.initials: T
authors.lastname: Puzyn
keywords: Chemometric; Computational; Design; Ionic liquids; PCA; Physicochemical properties