title: Filling environmental data gaps with QSPR for ionic liquids: Modeling n-octanol/water coefficient.
abstract: Ionic liquids (ILs) form a wide group of compounds characterized by specific properties that allow using ILs in different fields of science and industry. Regarding that the growing production and use of ionic liquids increase probability of their emission to the environment, it is important to estimate the ability of these compounds to spread in the environment. One of the most important parameters that allow evaluating environmental mobility of compound is n-octanol/water partition coefficient (KOW). Experimental measuring of the KOW values for a large number of compounds could be time consuming and costly. Instead, computational predictions are nowadays being used more often. The paper presents new Quantitative Structure-Property Relationship (QSPR) model that allows predicting the logarithmic values of KOW for 335 ILs, for which the experimentally measured values had been unavailable. We also estimated bioaccumulation potential and point out which group of ILs could have negative impact on environment.
authors.affiliation: Laboratory of Environmental Chemometrics, Faculty of Chemistry, University of Gdansk, Wita Stwosza 63, 80-308 Gdansk, Poland.
authors.forename: Anna
authors.initials: A
authors.lastname: Rybinska
authors.affiliation: Laboratory of Environmental Chemometrics, Faculty of Chemistry, University of Gdansk, Wita Stwosza 63, 80-308 Gdansk, Poland.
authors.forename: Anita
authors.initials: A
authors.lastname: Sosnowska
authors.affiliation: Laboratory of Environmental Chemometrics, Faculty of Chemistry, University of Gdansk, Wita Stwosza 63, 80-308 Gdansk, Poland.
authors.forename: Monika
authors.initials: M
authors.lastname: Grzonkowska
authors.affiliation: Laboratory of Environmental Chemometrics, Faculty of Chemistry, University of Gdansk, Wita Stwosza 63, 80-308 Gdansk, Poland.
authors.forename: Maciej
authors.initials: M
authors.lastname: Barycki
authors.affiliation: Laboratory of Environmental Chemometrics, Faculty of Chemistry, University of Gdansk, Wita Stwosza 63, 80-308 Gdansk, Poland. Electronic address: t.puzyn@qsar.eu.org.
authors.forename: Tomasz
authors.initials: T
authors.lastname: Puzyn
mesh_terms: D020003:1-Octanol / Q000737:chemistry*; D000465:Algorithms; D003198:Computer Simulation; D004785:Environmental Pollutants / Q000737:chemistry*; D052578:Ionic Liquids / Q000737:chemistry*; D008956:Models, Chemical; D021281:Quantitative Structure-Activity Relationship; D014867:Water / Q000737:chemistry*
chemical_list: D004785:Environmental Pollutants; D052578:Ionic Liquids; D014867:Water; D020003:1-Octanol
keywords: ILs; Ionic liquids; K(OW); Octanol–water partition coefficient; QSPR