title: Predictive modeling studies for the ecotoxicity of ionic liquids towards the green algae Scenedesmus vacuolatus.
abstract: Hazardous potential of ionic liquids is becoming an issue of high concern with increasing application of these compounds in various industrial processes. Predictive toxicological modeling on ionic liquids provides a rational assessment strategy and aids in developing suitable guidance for designing novel analogues. The present study attempts to explore the chemical features of ionic liquids responsible for their ecotoxicity towards the green algae Scenedesmus vacuolatus by developing mathematical models using extended topochemical atom (ETA) indices along with other categories of chemical descriptors. The entire study has been conducted with reference to the OECD guidelines for QSAR model development using predictive classification and regression modeling strategies. The best models from both the analyses showed that ecotoxicity of ionic liquids can be decreased by reducing chain length of cationic substituents and increasing hydrogen bond donor feature in cations, and replacing bulky unsaturated anions with simple saturated moiety having less lipophilic heteroatoms.
authors.affiliation: Drug Theoretics and Cheminformatics Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700 032, India.
authors.forename: Rudra Narayan
authors.initials: RN
authors.lastname: Das
authors.affiliation: Drug Theoretics and Cheminformatics Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700 032, India. Electronic address: kunalroy_in@yahoo.com.
authors.forename: Kunal
authors.initials: K
authors.lastname: Roy
mesh_terms: D004785:Environmental Pollutants / Q000737:chemistry / Q000633:toxicity*; D052578:Ionic Liquids / Q000737:chemistry / Q000633:toxicity*; D008954:Models, Biological; D044444:Scenedesmus / Q000187:drug effects* / Q000502:physiology
chemical_list: D004785:Environmental Pollutants; D052578:Ionic Liquids
keywords: Aquatic toxicity; Ecotoxicity; Green algae; Ionic liquids; Quantitative structure-toxicity relationship; Scenedesmus vacuolatus