title: Modelling the aquatic toxicity of ionic liquids by means of VolSurf in silico descriptors.
abstract: VolSurf+ in silico physicochemical descriptors for both the cationic and the anionic counterparts of ionic liquids (ILs) have been derived. These descriptors, suitable for molecular modelling of IL structures which, due to their amphiphilic nature, interact strongly with biological matrices, can be related to aquatic toxicity by means of a partial least squares statistical model. This model gives an insight into the relationships between structural physicochemical properties and aquatic toxicity as well as a satisfactory quantitative structure-property correlation, allowing prediction of aquatic toxicity scores of ILs.
authors.affiliation: a Dipartimento di Scienze Chimiche , Università di Catania , Catania , Italy.
authors.forename: A
authors.initials: A
authors.lastname: Paternò
authors.affiliation: b Laboratorio di Chemiometria e Chemioinformatica, Dipartimento di Chimica , Università di Perugia , Perugia , Italy.
authors.forename: G
authors.initials: G
authors.lastname: Bocci
authors.affiliation: b Laboratorio di Chemiometria e Chemioinformatica, Dipartimento di Chimica , Università di Perugia , Perugia , Italy.
authors.forename: L
authors.initials: L
authors.lastname: Goracci
authors.affiliation: a Dipartimento di Scienze Chimiche , Università di Catania , Catania , Italy.
authors.forename: G
authors.initials: G
authors.lastname: Musumarra
authors.affiliation: a Dipartimento di Scienze Chimiche , Università di Catania , Catania , Italy.
authors.forename: S
authors.initials: S
authors.lastname: Scirè
mesh_terms: D055598:Chemical Phenomena; D003198:Computer Simulation; D052578:Ionic Liquids / Q000633:toxicity*; D013329:Structure-Activity Relationship
chemical_list: D052578:Ionic Liquids
keywords: Ionic liquids; VolSurf; aquatic toxicity; hydrophobic–hydrophilic balance; molecular interaction fields; physicochemical descriptors