How the structure of ionic liquid affects its toxicity to Vibrio fischeri?
In the present work, we have proposed a statistical model predicting the toxicity of ionic liquids (ILs) to Vibrio fischeri bacteria using the Quantitative Structure-Activity Relationships (QSAR) method. The model was developed with Multiple Linear Regression (MLR) technique, using the Gutman molecular topological index (GMTI), the lopping centric information index (LOC) and the number of oxygen atoms. Presented model is characterized by the good fit to the experimental data (R(2) = 0.78), high robustness (Q(2)CV = 0.72) and good predictive ability (Q(2)EXT = 0.75). This approach, with using very simple descriptors, helps to initially evaluate the toxicity of newly designed ionic liquids. The studied toxicity of ionic liquids depends mainly on their cations' structure: larger, more branched cations with long alkyl chains are more toxic than the smaller, linear ones. The presence of polar functional groups in the cation's structure reduces the toxic properties of ionic liquids. The structure of the anion has little effect on the toxicity of the studied ionic liquids. Obtained results will provide insight into the toxicity mechanisms and useful information for assessing the potential ecological risk of ionic liquids.
Laboratory of Environmental Chemometrics, Institute for Environmental and Human Health Protection, Faculty of Chemistry, University of Gdansk, Gdansk, Poland.
Monika
M
Grzonkowska
Laboratory of Environmental Chemometrics, Institute for Environmental and Human Health Protection, Faculty of Chemistry, University of Gdansk, Gdansk, Poland.
Anita
A
Sosnowska
Laboratory of Environmental Chemometrics, Institute for Environmental and Human Health Protection, Faculty of Chemistry, University of Gdansk, Gdansk, Poland.
Maciej
M
Barycki
Laboratory of Environmental Chemometrics, Institute for Environmental and Human Health Protection, Faculty of Chemistry, University of Gdansk, Gdansk, Poland.
Anna
A
Rybinska
Laboratory of Environmental Chemometrics, Institute for Environmental and Human Health Protection, Faculty of Chemistry, University of Gdansk, Gdansk, Poland. Electronic address: t.puzyn@qsar.eu.org.
Tomasz
T
Puzyn
D048908:Aliivibrio fischeri / Q000187:drug effects* / Q000254:growth & development*; D000838:Anions; D002412:Cations / Q000737:chemistry; D052578:Ionic Liquids / Q000737:chemistry* / Q000633:toxicity*; D016014:Linear Models; D015233:Models, Statistical; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis
D000838:Anions; D002412:Cations; D052578:Ionic Liquids
Green solvents; Ionic liquids; Multiple linear regression; QSAR; Vibrio fischeri