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基于QSAR方法的离子液体毒性预测
Authors
张香平
赵永升
赵继红
黄莺
Publication date
1 January 2014
Publisher
Abstract
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
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Institutional Repository of Institute of Process Engineering, CAS (IPE-IR)
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oai:ir.ipe.ac.cn:122111/33600
Last time updated on 05/12/2019
Institutional Repository of Institute of Process Engineering, CAS (IPE-IR)
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oai:ir.ipe.ac.cn:122111/45480
Last time updated on 11/04/2021
Institutional Repository of Institute of Process Engineering, CAS (IPE-IR)
See this paper in CORE
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oai:ir.ipe.ac.cn:122111/10819
Last time updated on 09/11/2016