Prediction Of Acute Toxicity Of Ionic Liquids On Caenorhabditis Elegans

Due to its excellent and unique properties,such as thermal stability,electrical conductivity,chemical stability,Ionic liquids(ILs)have been widely applied as green alternatives to traditional volatile organic solvents and novel environmental-friendly materials in many fields including physics,chemistry,biology and so on.However,with the wide application of ionic liquids,its toxicity to aquatic organisms,cells,plants,animals has been gradually highlighted.Presently,the toxicity test of ionic liquids is often time-consuming and costly.Therefore,it is very important to establish a model to effectively predict the toxicity of ionic liquids.In this work,the acute toxicity data of thirty imidazolium-based ionic liquids were obtainedusing Caenorhabditis elegans(C.elegans)as a model animal.Quantitative structure-activity relationship(QSAR)was established using multiple linear regression(MLR)and genetic function approximation(GFA)approach.The main contents and conclusions are as follows:1.The acute toxicity data of thirty imidazolium-based bromide ionic liquids to C.elegans were obtained.The 24hr median lethal concentration(LC50)for the imidazolium-based bromide ionic liquids on C.elegans were determined to be in the range of 2.35E-05 mol/Lto 2.89E-01 mol/L.There was a significant dose-effect relationship between the mortality of C.elegans and the toxicity of the imidazolium-based bromide ionic liquids,and the length of the alkyl chain is one of the important factors affecting the toxicity of imidazolium-based ionic liquids.The imidazolium-based ionic liquids with bromide moiety is more toxic than the ionic liquids with chloride moiety when the ILs with shorter alkyl chain,and the difference gets smaller as the alkyl chain length gets longer,also suggesting the vital effect of the alkyl chain length.The other anions of ionic liquids greatly affect the toxicity of imidazolium-based ionic liquids.2.Quantitative structure-activity relationship(QSAR)topredict the toxicity of imidazolium-based ionic liquids was investigated.First,genetic function algorithm(GFA)was used to establish QSAR models topredict the toxicity of imidazolium-based ionic liquids with same anion and imidazolium-based ionic liquids with the same cation,respectively.Then,GFA and MLR were combined to construct the QSAR models forpredicting the toxicity of ionic liquids.Four suitable molecular descriptors were selected using the GFA approachand a multiple linear regression equation was constructed.Based on the coincidence degree between the predicted and the experimental values,and the internal and external verification of the models,it shows that the models have good stability and excellent predicting ability.