Development of predictive QSAR models for Vibrio fischeri toxicity of ionic liquids and their true external and experimental validation tests.

ABSTRACT: Despite possessing an interesting chemical nature and tuneable physicochemical properties, ionic liquids (ILs) must have their ecotoxicity tested in order to be commercialized. The water solubility of ILs allows their easy access to the aquatic compartment of the ecosystem creating a potential hazard to aquatic organisms. Hence, it is relevant to design ionic liquids with lower toxicity while keeping the desired properties of interest. Considering the possibility of an enormous number of combinations of different cations and anions, a rational guidance for the structural design of ionic liquids is essential in order to prioritize the synthesis as well as testing of selected molecules only. Predictive in silico models, such as quantitative structure-activity relationship (QSAR) model

SUBMITTER: Das RN 

PROVIDER: S-EPMC6062202 | biostudies-literature | 2016 Sep

REPOSITORIES: biostudies-literature