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[1]周璐璐,蒋军成,潘勇.基于定量构效关系预测烃类物质及其衍生物的过热极限温度[J].南京工业大学学报(自然科学版),2017,39(04):138-142.[doi:10.3969/j.issn.1671-7627.2017.04.022]
 ZHOU Lulu,JIANG Juncheng,PAN Yong.Predicting the superheat limit temperature of hydrocarbons and derivatives of hydrocarbons based on the quantitative structure-property relation theory[J].Journal of NANJING TECH UNIVERSITY(NATURAL SCIENCE EDITION),2017,39(04):138-142.[doi:10.3969/j.issn.1671-7627.2017.04.022]
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基于定量构效关系预测烃类物质及其衍生物的过热极限温度()
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《南京工业大学学报(自然科学版)》[ISSN:1671-7627/CN:32-1670/N]

卷:
39
期数:
2017年04期
页码:
138-142
栏目:
出版日期:
2017-07-20

文章信息/Info

Title:
Predicting the superheat limit temperature of hydrocarbons and derivatives of hydrocarbons based on the quantitative structure-property relation theory
文章编号:
1671-7627(2017)04-0138-05
作者:
周璐璐蒋军成潘勇
南京工业大学 安全科学与工程学院 江苏省危险化学品本质安全与控制技术重点实验室,江苏 南京 210009
Author(s):
ZHOU LuluJIANG JunchengPAN Yong
Jiangsu Key Laboratory of Hazardous Chemicals Safety and Control, College of Safety Science and Engineering,Nanjing Tech University,Nanjing 210009,China
关键词:
定量构效关系 过热极限温度 遗传算法 多元线性回归 应用域
Keywords:
quantitative structure-property relation superheat limit temperature genetic algorithm multiple linear regression applicability domain
分类号:
X937
DOI:
10.3969/j.issn.1671-7627.2017.04.022
文献标志码:
A
摘要:
采用定量结构-性质相关性原理(QSPR)对烃类有机物及其衍生物的过热极限温度(SLT)进行研究,实现了通过分子结构预测过热极限温度的过程,通过遗传算法(GA)筛选出与过热极限温度关系最为密切的分子描述符,采用多元线性回归的方法建立了预测模型,模型的复相关系数为0.955,说明模型具有很强的线性相关性,对模型进行内部验证和外部验证,结果表明模型具有较强的稳定性和预测能力,并且对模型进行了应用域(AD)分析。
Abstract:
The superheat limit temperature(SLT),maximum temperature above which a liquid will boil,is one of the most important hazard parameters for boiling liquid expanding vapor explosion and similar explosions.A quantitative structure-property relationship(QSPR)model was proposed to predict the superheat limit temperature of hydrocarbons and derivatives of hydrocarbons from the only information of their molecular structures.Various kinds of molecular descriptors were calculated and the genetic algorithm(GA)was used to select optimal subset of descriptors which had significant contribution to the superheat limit temperature.The multiple linear regression was employed to build the best model of six variables with the high fitting correlation coefficient of 0.955.The model was used to check the stability and predictive capability,and its applicability domain(AD)was also analyzed.

参考文献/References:

[1] 杨翠.二元烃的混合物过热极限的测定与研究[D].天津:天津大学.2006.
[2] ABBASI T,ABBASI S A.Accidental risk of superheat liquids and a framework for predicting the superheat limit[J].Journal of loss prevention in the process industries,2007,20(2):165.
[3] KATRIAKY A R,LOBANOY V S,KARELSON M.QSPR:the correlation and quantitative prediction of chemical and physical properties from structure[J].Chemical society reviews,1995,24(1),279.
[4] PAN Y,JIANG J C,WANG Z R.Quantitative structure-property relationship studies for predicting flash points of alkanes using group bond contribution method with back-propagation neural network[J].Journal of hazardous materials,2007,147(1/2):424.
[5] 蒋军成,潘勇.QSPR在有机物燃烧特性预测中的应用和进展[J].南京工业大学学报(自然科学版),2007,19(6):102.
[6] PAN Y,ZHANG Y Y,JIANG J C.Prediction of the self-accelerating decomposition temperature of organic peroxides using the quantitative structure property relationship(QSPR)approach[J].Journal of loss prevention in the process industries,2014,31(1):41.
[7] ZHOU L L,JIANG J C,PAN Y,et al.A mathematical method for predicting heat of reaction of organic peroxides[J].Journal of loss prevention in the process pndustries,2015,38:254.
[8] AVEDISIAN C T.The homogeneous nucleation limits of liquids[J].Journal of physical and chemical reference data,1985,14(3):695.
[9] 潘勇,蒋军成,王睿.基于定量结构-性质相关性的烃类物质爆炸下限预测[J].爆炸与冲击,2010,30(3):288.
[10] 王睿,蒋军成,潘勇.脂肪族硝基含能化合物撞击感度的QSPR研究[J].南京工业大学学报(自然科学版),2011,33(3):15.
[11] GRAMATIA P.Principles of QSAR models validation:internal and external[J].QSAR & combinatorial science,2007,26:694.
[12] ATKINSON A C.Plots,transformations and regression:an introduction to graphical method of diagnostic regression analysis[M].Oxford:Clarendon Press,1985.
[13] 李佳忠.QSAR研究中提高模型预测能力的新方法探讨及其在药物化学中的应用[D].兰州:兰州大学,2009.

备注/Memo

备注/Memo:
收稿日期:2016-03-18
基金项目:江苏省自然科学基金(BK20141457); 江苏省普通高校研究生科研创新计划(KYZZ15_0221); 江苏省“333高层次人才工程”项目(BRA2015313); 江苏省高校自然科学基金(12KJA620001)
作者简介:周璐璐(1987—),女,山东威海人,博士生,主要研究方向为危险化学品安全; 蒋军成(联系人),教授,E-mail:jcjiang@njtech.edu.cn.
引用本文:周璐璐,蒋军成,潘勇.基于定量构效关系预测烃类物质及其衍生物的过热极限温度[J].南京工业大学学报(自然科学版),2017,39(4):138-142..
更新日期/Last Update: 2017-07-31