title: Cytotoxicity towards CCO cells of imidazolium ionic liquids with functionalized side chains: preliminary QSTR modeling using regression and classification based approaches.
abstract: Within this work we evaluated the cytotoxicity towards the Channel Catfish Ovary (CCO) cell line of some imidazolium-based ionic liquids containing different functionalized and unsaturated side chains. The toxic effects were measured by the reduction of the WST-1 dye after 72 h exposure resulting in dose- and structure-dependent toxicities. The obtained data on cytotoxic effects of 14 different imidazolium ionic liquids in CCO cells, expressed as EC50 values, were used in a preliminary quantitative structure-toxicity relationship (QSTR) study employing regression- and classification-based approaches. The toxicity of ILs towards CCO was chiefly related to the shape and hydrophobicity parameters of cations. A significant influence of the quantum topological molecular similarity descriptor ellipticity (ε) of the imine bond was also observed.
authors.affiliation: Laboratory for Cell Technology, Application and Biotransformations, Faculty of Food Technology and Biotechnology, University of Zagreb, Pierottijeva 6, HR-10000 Zagreb, Croatia.
authors.forename: Marina Cvjetko
authors.initials: MC
authors.lastname: Bubalo
authors.affiliation: Laboratory for Cell Technology, Application and Biotransformations, Faculty of Food Technology and Biotechnology, University of Zagreb, Pierottijeva 6, HR-10000 Zagreb, Croatia.
authors.forename: Kristina
authors.initials: K
authors.lastname: Radošević
authors.affiliation: Laboratory for Cell Technology, Application and Biotransformations, Faculty of Food Technology and Biotechnology, University of Zagreb, Pierottijeva 6, HR-10000 Zagreb, Croatia.
authors.forename: Višnja Gaurina
authors.initials: VG
authors.lastname: Srček
authors.affiliation: Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700032, India.
authors.forename: Rudra Narayan
authors.initials: RN
authors.lastname: Das
authors.affiliation: Manchester Institute of Biotechnology, University of Manchester, Manchester M1 7DN, United Kingdom.
authors.forename: Paul
authors.initials: P
authors.lastname: Popelier
authors.affiliation: Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700032, India; Manchester Institute of Biotechnology, University of Manchester, Manchester M1 7DN, United Kingdom. Electronic address: kroy@pharma.jdvu.ac.in.
authors.forename: Kunal
authors.initials: K
authors.lastname: Roy
mesh_terms: D000818:Animals; D002412:Cations / Q000737:chemistry; D002460:Cell Line; D005260:Female; D057927:Hydrophobic and Hydrophilic Interactions; D007059:Ictaluridae; D007093:Imidazoles / Q000633:toxicity*; D052578:Ionic Liquids / Q000633:toxicity*; D008962:Models, Theoretical; D010053:Ovary / Q000187:drug effects*; D021281:Quantitative Structure-Activity Relationship; D014874:Water Pollutants, Chemical / Q000633:toxicity*
chemical_list: D002412:Cations; D007093:Imidazoles; D052578:Ionic Liquids; D014874:Water Pollutants, Chemical
keywords: CCO cell line; Imidazolium ionic liquids; In vitro toxicity; Predictive toxicology; Quantitative structure–toxicity relationship