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Toxicity of Selected Imidazolium-based Ionic Liquids on Caenorhabditis elegans: A QSAR Study
zhtong
Author NameAffiliationE-mail
zhtong 科大化学院 zhtong@ustc.edu.cn 
Abstract:
Due to the large number of ionic liquids (ILs) and their potential environmental risk, assessing the toxicity of ILs by ecotoxicological experiment only is insufficient. Quantitative structure–activity relationship (QSAR) has been proved to be a quick and effective method to estimate the viscosity, melting points and even toxicity of ILs. In this work, the LC50 values of 30 imidazolium-based ILs were determined with Caenorhabditis elegans (C. elegans) as a model animal. Four suitable molecular descriptors were selected on the basis of genetic function approximation (GFA) algorithm to construct a QSAR model with an R2 value of 0.938. The predicted log10LC50 in this work are in agreement with the experimental values, indicating that the model has good stability and predictive ability. Our study provides a valuable model to predict the potential toxicity of ILs with different sub-structures to the environment and human health.
Key words:  Imidazolium-based ionic liquids  Caenorhabditis elegans  Toxicity  QSAR
FundProject:
Toxicity of Selected Imidazolium-based Ionic Liquids on Caenorhabditis elegans: A QSAR Study
zhtong
摘要:
Due to the large number of ionic liquids (ILs) and their potential environmental risk, assessing the toxicity of ILs by ecotoxicological experiment only is insufficient. Quantitative structure–activity relationship (QSAR) has been proved to be a quick and effective method to estimate the viscosity, melting points and even toxicity of ILs. In this work, the LC50 values of 30 imidazolium-based ILs were determined with Caenorhabditis elegans (C. elegans) as a model animal. Four suitable molecular descriptors were selected on the basis of genetic function approximation (GFA) algorithm to construct a QSAR model with an R2 value of 0.938. The predicted log10LC50 in this work are in agreement with the experimental values, indicating that the model has good stability and predictive ability. Our study provides a valuable model to predict the potential toxicity of ILs with different sub-structures to the environment and human health.
关键词:  Imidazolium-based ionic liquids  Caenorhabditis elegans  Toxicity  QSAR
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