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[1]高月,张向倩,张子炎,等.QSPR在混合物典型燃爆特性预测中的研究进展[J].中国安全生产科学技术,2020,16(10):20-26.[doi:10.11731/j.issn.1673-193x.2020.10.003]
　GAO Yue,ZHANG Xiangqian,ZHANG Ziyan,et al.Research progress of quantitative structureproperty relationship (QSPR) method for predicting typical combustion and explosion characteristics of mixtures[J].JOURNAL OF SAFETY SCIENCE AND TECHNOLOGY,2020,16(10):20-26.[doi:10.11731/j.issn.1673-193x.2020.10.003]
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QSPR在混合物典型燃爆特性预测中的研究进展
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《中国安全生产科学技术》[ISSN:1673-193X/CN:11-5335/TB]

卷:
16
期数:
2020年10期
页码:
20-26
栏目:
学术论著
出版日期:
2020-10-30

文章信息/Info

Title:
Research progress of quantitative structureproperty relationship (QSPR) method for predicting typical combustion and explosion characteristics of mixtures
文章编号:
1673-193X(2020)-10-0020-07
作者:
高月; 张向倩; 张子炎; 张金梅; 王亚琴; 张宏哲
（1.中国石油化工股份有限公司青岛安全工程研究院 化学品安全控制国家重点实验室，山东 青岛 266071；
2.应急管理部化学品登记中心，山东 青岛 266071)
Author(s):
GAO Yue;  ZHANG Xiangqian;  ZHANG Ziyan;  ZHANG Jinmei;  WANG Yaqin;  ZHANG Hongzhe
(1.State Key Laboratory of Chemicals Safety,SINOPEC Safety Engineering Institute,Qingdao Shandong 266071,China;
2.National Registration Center for Chemicals,Ministry of Emergency Management,Qingdao Shandong 266071,China)
关键词:
定量结构-性质关系(QSPR); 混合物; 燃爆特性; 预测; 分子描述符; 闪点; 爆炸极限; 自燃温度
Keywords:
quantitative structureproperty relationship (QSPR);  mixture;  combustion and explosion characteristics;  prediction;  molecular descriptor;  flash point;  flammability limit;  autoignition temperature
分类号:
X937
DOI:
10.11731/j.issn.1673-193x.2020.10.003
文献标志码:
A
摘要:
为全面了解定量结构-性质关系（QSPR）方法在混合物燃爆特性预测中的研究现状，展望其发展趋势，综述其在混合物闪点、爆炸极限与自燃温度预测中的国内外研究进展，分析预测目标参数的选择、数据收集、描述符计算和筛选以及模型建立和验证等方面的不足与研究方向。结果表明：QSPR在混合物燃爆特性预测中尚处于起步阶段，当前研究的首要限制是混合物燃爆特性参数实验数据样本不足，关键点及难点是混合物结构的准确表征，未来研究应关注的重点是大量数据源统一的数据样本的获取方法、非加和性混合物分子描述符的计算方法以及机器学习等非线性建模方法。
Abstract:
To comprehensively understand the research status of quantitative structureproperty relationship (QSPR) method for predicting the combustion and explosion characteristics of mixtures,and forecast its development trend,the research progress of QSPR method for predicting the flash points,flammability limits and autoignition temperatures of mixtures at home and abroad was reviewed and summarized.The deficiencies and research trend about the selection of prediction properties,the data collection,the calculation and selection of molecular descriptors,and the establishment and verification of model were analyzed.The results showed that QSPR method was still at an initial stage for predicting the combustion and explosion characteristics of mixtures.The primary limitation of current research was the lack of experimental data about the combustion and explosion properties of mixtures.The key point and difficult point was the accurate molecular descriptors of mixture structures.The focus of future research should be the acquisition method of a large number of experimental data with unified data source,the calculation methods for nonadditive molecular descriptors of mixtures,and the Machine Learning and other nonlinear modeling methods.

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备注/Memo

备注/Memo:
收稿日期： 2020-05-26
作者简介： 高月，硕士，工程师，主要研究方向为化学品危险性研究。
更新日期/Last Update: 2020-11-21