QSAR for predicting toxicity of imidazolium-based ionic liquids

ZHAO Yongsheng; HUANG Ying; ZHAO Jihong; ZHANG Xiangping

doi:10.3969/j.issn.0438-1157.2014.05.009

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QSAR for predicting toxicity of imidazolium-based ionic liquids

更新时间：2025-12-10

- QSAR for predicting toxicity of imidazolium-based ionic liquids
- CIESC Journal Issue 5, Pages: 1616-1621(2014)
- 作者机构：
  
  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
- 作者简介：
- 基金信息：
- DOI：10.3969/j.issn.0438-1157.2014.05.009
  CLC： 174
- Online First：05 May 2014，
  
  Published：05 May 2014
- 稿件说明：
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ZHAO Yongsheng, HUANG Ying, ZHAO Jihong, et al. QSAR for predicting toxicity of imidazolium-based ionic liquids[J]. CIESC Journal, 2014, (5): 1616-1621.
DOI：

ZHAO Yongsheng, HUANG Ying, ZHAO Jihong, et al. QSAR for predicting toxicity of imidazolium-based ionic liquids[J]. CIESC Journal, 2014, (5): 1616-1621. DOI： 10.3969/j.issn.0438-1157.2014.05.009.

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。

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.

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