QSAR for predicting toxicity of imidazolium-based ionic liquids

doi:10.3969/j.issn.0438-1157.2014.05.009

CIESC Journal ›› 2014, Vol. 65 ›› Issue (5): 1616-1621.DOI: 10.3969/j.issn.0438-1157.2014.05.009

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QSAR for predicting toxicity of imidazolium-based ionic liquids

ZHAO Yongsheng¹, HUANG Ying¹, ZHAO Jihong², ZHANG Xiangping¹

1 Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China;
2 Zhengzhou University of Light Industry, Zhengzhou 450002, Henan, China

Received:2014-01-02 Revised:2014-02-24 Online:2014-05-05 Published:2014-05-05
Supported by:
supported by the National High Technology Research and Development Program of China(2013CB733506) and the Key Program of the National Natural Science Foundation of China(21036007).

基于QSAR方法的离子液体毒性预测

赵永升¹, 黄莺¹, 赵继红², 张香平¹

1 中国科学院过程工程研究所, 北京 100190;
2 郑州轻工业学院, 河南郑州 450002

通讯作者: 张香平
基金资助:
国家重点基础研究发展计划项目（2013CB733506）；国家自然科学基金重点项目（21036007）。

Abstract

Abstract: Due to the unique physical and chemical properties, ionic liquids (ILs) have shown great potential for industrial applications. However, their toxicity and potential environmental impact should be clearly understood. In this paper, five parameters selected by the heuristic method were used to study the minimum inhibitory concentration values of toxicity against E. coli based on the quantitative relationship between toxicity and structure of 40 kinds of imidazolium ionic liquids by using the quantitative structure-activity relationships (QSAR) method. Test set was used to conduct the external validation. This model with good reliability could be used to predict the toxicity of imidazolium-based ionic liquids.

Key words: ionic liquids, toxicity, QSAR, heuristic method, prediction

摘要： 离子液体因其极低的蒸气压、独特的溶解催化性能而备受关注，在许多领域展现出良好的应用潜力。但实现离子液体的工业化，离子液体的潜在毒性及环境影响也是重要的指标。针对离子液体的毒性性质，采用启发式算法筛选了5个影响离子液体毒性的关键参数，以离子液体对大肠杆菌（E. coil）毒性数据 MIC值作为研究对象，建立了40种咪唑类离子液体的定量结构-活性相关（QSAR）预测模型，使用外部测试集对模型进行了外部验证。结果表明，该模型具有良好的可靠性，可用于咪唑类离子液体的毒性预测。

关键词: 离子液体, 毒性, QSAR, 启发式算法, 预测

CLC Number:

X174

ZHAO Yongsheng, HUANG Ying, ZHAO Jihong, ZHANG Xiangping. QSAR for predicting toxicity of imidazolium-based ionic liquids[J]. CIESC Journal, 2014, 65(5): 1616-1621.

赵永升, 黄莺, 赵继红, 张香平. 基于QSAR方法的离子液体毒性预测[J]. 化工学报, 2014, 65(5): 1616-1621.

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QSAR for predicting toxicity of imidazolium-based ionic liquids

基于QSAR方法的离子液体毒性预测

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