Zhao Ji-hong, Zhao Yong-sheng, Zhang Hong-zhong, Zhang Xiang-ping
Department of Material and Chemical Engineering, Zhengzhou University of Light Industry, Zhengzhou 450002, China.
Huan Jing Ke Xue. 2013 May;34(5):1882-6.
Ionic liquids have received lots of attention due to their physical and chemical characteristics. They are honoured the sustainable "Green Solvent". In this paper, the QSPR/QSAR (quantitative structure-property/activity relationships) method was used to study the quantitative relationship between the toxicity and structure of 43 kinds of imidazolium ionic liquids, 10 kinds of substances were used to carry out the external test. The model contains six structural descriptors selected from heuristic method, and R2, R2(CV), F and S2 of the model were 0.921, 0.894, 70.35, 0.098 respectively. Test set was used to conduct external validation, and the R2 was 0.952. The result showed that this model had good reliability, and can be used to predict the toxicity of imidazolium ionic liquids.
离子液体因其物理和化学特性而备受关注。它们被誉为可持续的“绿色溶剂”。本文采用定量结构-性质/活性关系（QSPR/QSAR）方法研究了43种咪唑鎓离子液体的毒性与结构之间的定量关系，并用10种物质进行了外部测试。该模型包含从启发式方法中选择的六个结构描述符，模型的R2、R2（CV）、F和S2分别为0.921、0.894、70.35、0.098。使用测试集进行外部验证，R2为0.952。结果表明该模型具有良好的可靠性，可用于预测咪唑鎓离子液体的毒性。
