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咪唑类离子液体毒性的QSAR/QSPR研究
  • ISSN号：0250-3301
  • 期刊名称：环境科学
  • 时间：2013
  • 页码：1882-1886
  • 分类：X174[环境科学与工程—环境科学]
  • 作者机构：[1]郑州轻工业学院材料与化学工程学院,郑州450002, [2]中国科学院过程工程研究所,北京100190
  • 相关基金：国家自然科学基金重点项目（21036007）感谢中国科学院过程工程研究所离子液体与清洁能源课题组对本研究提供数据库及软件方面的帮助.
  • 相关项目：离子液体及其在清洁化工中的应用基础研究
作者： 赵继红|赵永升|张宏忠|张香平|
关键词： 离子液体, 毒性, QSPR, QSAR, 启发式算法, 模型, ionic liquids, toxicity, QSPR/QSAR, heuristic method, model
中文摘要：

离子液体因其独特的物化性质广受关注,被誉为＂新一代绿色溶剂＂.用定量结构-性质/活性相关（QSAR/QSPR）方法建立了43种咪唑类离子液体毒性的多元线性回归预测模型,并用10种物质进行了外部测试.模型中包含了启发式算法筛选出的6个结构描述符,其统计数据分别为R2=0.921,R2CV=0.894,F=70.35,S2=0.098,外部测试集的R2=0.952.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.

英文摘要：

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,R2CV,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.

同期刊论文项目
离子液体及其在清洁化工中的应用基础研究
期刊论文 64 会议论文 33
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期刊信息
  • 《环境科学》
  • 中国科技核心期刊
  • 主管单位:中国科学院
  • 主办单位:中国科学院生态环境研究中心
  • 主编：赵进才
  • 地址：北京市2871信箱（海淀区双清路18号）
  • 邮编：100085
  • 邮箱：hjkx@rcees.ac.cn
  • 电话：010-62941102 62849343
  • 国际标准刊号：ISSN：0250-3301
  • 国内统一刊号：ISSN：11-1895/X
  • 邮发代号:2-821
  • 获奖情况:
  • 在全国第一届和第二届优秀科技期刊评比中分别荣获...,二次荣获中国科学院优秀期刊评比一等奖,荣获中国期刊方阵双奖期刊荣誉
  • 国内外数据库收录:
  • 俄罗斯文摘杂志,美国化学文摘（网络版）,荷兰文摘与引文数据库,美国工程索引,美国生物医学检索系统,美国剑桥科学文摘,美国生物科学数据库,英国动物学记录,日本日本科学技术振兴机构数据库,中国中国科技核心期刊,中国北大核心期刊（2004版）,中国北大核心期刊（2008版）,中国北大核心期刊（2011版）,中国北大核心期刊（2014版）,中国北大核心期刊（2000版）
  • 被引量:69962