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咪唑类离子液体对秀丽隐杆线虫的毒性:定量构效关系建模研究
卢丽亚,张颖捷,陈洁洁,童中华*
作者单位E-mail
卢丽亚 中国科学技术大学化学系, 中国科学院城市污染物转化重点实验室, 合肥 230026  
张颖捷 中国科学技术大学化学系, 中国科学院城市污染物转化重点实验室, 合肥 230026  
陈洁洁 中国科学技术大学化学系, 中国科学院城市污染物转化重点实验室, 合肥 230026  
童中华* 中国科学技术大学化学系, 中国科学院城市污染物转化重点实验室, 合肥 230026 zhtong@ustc.edu.cn 
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DOI:10.1063/1674-0068/30/cjcp1703057
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基金项目:This work was supported by the National Natural Science Foundation of China (No.21477121),and the Fundamental Research Funds for the Central Universities for the support of this work.The numerical calculations were performed on the super computing system in the Supercomputing Center at the University of Science and Technology of China.
Toxicity of Selected Imidazolium-based Ionic Liquids on Caenorhabditis elegans:a Quantitative Structure-Activity Relationship Study
Li-ya Lu,Ying-jie Zhang,Jie-jie Chen,Zhong-hua Tong*
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 structureactivity relationship (QSAR) has been proven 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 as a model animal. Four suitable molecular descriptors were selected on the basis of genetic function approximation algorithm to construct a QSAR model with an R2 value of 0.938. The predicted lgLC50 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  Quantitative structure-activity relationship