Development of predictive QSAR models for Vibrio fischeri toxicity of ionic liquids and their true external and experimental validation tests
authors Das, RN; Sintra, TE; Coutinho, JAP; Ventura, SPM; Roy, K; Popelier, PLA
nationality International
journal TOXICOLOGY RESEARCH
keywords TOPOLOGICAL MOLECULAR SIMILARITY; GENETIC FUNCTION APPROXIMATION; MARINE-BACTERIA; ECOTOXICITY; REGRESSION; WATER; ENVIRONMENT; DESCRIPTORS; SOLVENTS; DESIGN
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) models, can play a pivotal role in exploring the important chemical attributes contributing to the response activity. These models may then lead to the design of novel ionic liquids. The present study aims at developing predictive QSAR models for the ecotoxicity of ionic liquids using the bacteria Vibrio fischeri as an indicator response species. Instead of a single model, here we have used multiple models to capture more complete structural information of ionic liquids for toxicity towards Vibrio fischeri. The derived chemical attributes have been implemented in designing new analogues, some of which have been synthesized and had their ecotoxicity tested for the same model organism. The predictive QSAR models reported here can be used for ecotoxicity prediction of new IL chemicals and for data-gap filling. Moreover, the synthesized low-toxic ILs could be considered for evaluation as well as for application in suitable processes serving the purpose of industry and academia.
publisher ROYAL SOC CHEMISTRY
issn 2045-452X
year published 2016
volume 5
issue 5
beginning page 1388
ending page 1399
digital object identifier (doi) 10.1039/c6tx00180g
web of science category Toxicology
subject category Toxicology
unique article identifier WOS:000382142100014
  ciceco authors
  impact metrics
times cited (wos core): 3
journal impact factor (jcr 2016): 1.969
5 year journal impact factor (jcr 2016): 2.421
category normalized journal impact factor percentile (jcr 2016): 34.239
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