QSAR for predicting toxicity of imidazolium-based ionic liquids

被引：0
|
作者：
Zhao, Yongsheng [1 ]
Huang, Ying [1 ]
Zhao, Jihong [2 ]
Zhang, Xiangping [1 ]
机构：
[1] Institute of Process Engineering, Chinese Academy of Sciences
[2] Zhengzhou University of Light Industry, Zhengzhou 450002, Henan
来源：
Huagong Xuebao/CIESC Journal | 2014年 / 65卷 / 05期
关键词：
Heuristic method; Ionic liquids; Prediction; QSAR; Toxicity;
D O I：
10.3969/j.issn.0438-1157.2014.05.009
中图分类号：
学科分类号：
摘要：
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. © All Rights Reserved.
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页码：1616 / 1621
页数：5
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