李美萍;张生万;胡永钢;王增巧;

• 1:山西大学生命科学学院
• 2:山西大学化学化工学院

摘要(Abstract)：

多氯代二苯并呋喃(PCDFs)是一种典型的持久性有机污染物(POPs),光解是其在环境中转化的主要途径.以分子电性距离矢量(Molecular Electronegativity Distance Vector,MEDV)为参数,应用多元线性回归(Multiple Linear Regression,MLR)和偏最小二乘回归(PLSR)对48种PCDFs在云杉针叶和飞灰表面的光解半衰期(t1/2)进行模拟分析,均获得由2个变量所建的定量结构-性质相关(QSPR)模型.多元线性回归结果:建模相关系数(R)分别为0.860和0.836,标准偏差(SD)分别为0.052和0.053,交互检验复相关系数(Rcv)分别为0.839和0.807,外部检验相关系数(Qex)t分别为0.939和0.853;偏最小二乘回归结果:建模相关系数(R)分别为0.857和0.829,交互检验复相关系数(Rcv)分别为0.849和0.807.结果表明,MEDV能较好地表征该类分子的结构信息,所建QSPR模型具有良好的稳定性和预测能力.

关键词(KeyWords)： 多氯代二苯并呋喃(PCDFs);分子电性距离矢量(MEDV);定量结构-性质相关(QSPR);光解半衰期

Abstract:

Keywords:

基金项目(Foundation): 山西省攻关项目(No.20080311082)

作者(Author): 李美萍;张生万;胡永钢;王增巧;

Email:

DOI:

参考文献(References)：

• An L Y,Xiang Y H,Zhang Z Y,Hu W X.2006.The newadvance and applications of quantitative structure-activity relationship[J].Journal of Capital Normal University(Natural ScienceEdition),27(3):52-57(in Chinese)
• Barber J L,Thomas G O,Kerstiens G,Jones K C.2004.Current issues and uncertainties in the measurement and modellingof air-vegetation exchange and within-plant processing of POPs[J].Environmental Pollution,128(1-2):99-138
• Chen J W,Quan X,Peijnenburg W J,Yang F L.2001a.Quantitative structure-property relationships(QSPRs)on directphotolysis quantum yields of PCDDs[J].Chemosphere,43(2):235-241
• Chen J W,Quan X,Yang F L,Peijnenburg W J.2001b.Quantitative structure-property relationships on photodegradation ofPCDD/Fs in cuticular waxes of laurel cherry(Prunus laurocerasus)[J].Science of the Total Environment,269(1-3):163-170
• Chen J W.1999.Quantitative Structure-Property Relationshipsand Quantitative Structure-Activity Relationships of OrganicPollutants[M].Dalian:Dalian University of Technology Press(inChinese)
• Dai Y M,Deng X Q,Nie C M,Yang D W,Li Y C.2006.Predicting gas chromatographic retention indices of PCDFs withnovel molecular descriptors[J].Journal of Nanhua University(Science and Technology),20(4):9-15(in Chinese)
• Gu C X,Jiang X,Yan D Y,Bian Y R,Yu G F.2008.Studyon the relationship between dioxin structures and n-octanol-waterpartition coefficients using density functional theory(DFT)[J].Acta Scientiae Circumstantiae,2(1):185-191(in Chinese)
• Huang J,Yu G,Zhang P Y.2002a.Predicting the lgKow ofPCDFs using single-phenyl-ring Cl-substitution pattern index[J].Research of Environmental Scienees,15(2):1-5(in Chinese)
• Huang J,Yu G,Zhang P Y.2002b.Predicting the logKow usingmolecular distance-edge vector combined with artificial neuralnetwork(ANN)method[J].Computers and Applied Chemistry,19(1):103-107(in Chinese)
• Huang L,Li X D,Lu S Y,Chen T,Yan J H,Cen K F.2005.PCDD/Fs control technologies in the municipal solid wasteincineration processes[J].Power System Engineering,21(2):5-7(in Chinese)
• Lin H W.2003.Predicting the lgkow of PCDFs using theMolecular Electrongativity-Distance Vector(MEDV)[J].Jounalof Huaihua University,22(5):48-53(in Chinese)
• Liu S S,Liu Y,Li Z L,Cai S X.2000.A novel molecularelectronegativity-distance vector(MEDV)[J].Acta ChinicaSinica,58(11):1353-1357(in Chinese)
• Niu J F,Chen J W,Henkelmann B,Quan X,Yang F L,Kettrup A,Schramm K W.2003.Photodegradation of PCDD/Fsadsorbed on spruce(Picea abies(L.)Karst.)needles under sunlightirradiation[J].Chemosphere,50(9):1217-1225
• Niu J F,Yu G,Han W Y.2005.Prediction of photolysis half-lives of PCDD/Fs adsorbed on spruce needles optimized bygenetic algorithm[J].Environmental Science,26(2):28-33(inChinese)
• Sun L L,Li Z L.2005.Molecular electronegativity distancevector(MEDV)as applied to structural characterization andproperties prediction of alcohols[J].Journal of Chemical Industryand Engineering(China),56(2):203-208(in Chinese)
• Tong J B,Zhang S W.2007.Molecular electronegativity-distance vector for quantitative structure-retention relationship oforganophosphates[J].Journal of Molecular Science,23(4):271-274(in Chinese)
• Tropsha A,Gramatica P,Gombar V K.2003.The importance ofbeing earnest:Validation is the absolute essential for successfulapplication and interpretation of QSPR models[J].QSAR&Combinatorial Science,22(1):69-77
• Wang L,Liu X H,Hou J,Cui B S.2007.Prediction ofphotolysis half-lives of PCDFs with the electrotopological stateindices[J].Acta Chimica Sinica,65(3):184-190(in Chinese)
• Wang Y Q,Xiong Q,Ye N,Li Z L.2005.Molecular structurecharacterization and biological activity prediction for two sets ofdipeptides with molecular electronegativity-distance vector(MEDV-B)[J].Computers and Applied Chemistry,22(9):759-762(inChinese)
• Zhang X C,Yang G Y,Wang Z Y,Zeng X L,Wang L S.2007.Predicting lgKow of PCDD/Fs with density functional theory(DFT)[J].Acta Scientiae Circumstantiae,27(2):257-266(inChinese)
• 安丽英,相玉红,张卓勇,胡文祥.2006.定量构效关系的研究进展及其应用[J].首都师范大学学报,27(3):52-57
• 陈景文.1999.有机污染物定量结构-性质关系与定量结构-活性关系[M].大连:大连理工大学出版社
• 戴益民,邓小清,聂长明,杨道武,李宇春.2006.用新型分子结构参数预测多氯代二苯并呋喃的色谱保留指数[J].南华大学学报,20(4):9-15
• 谷成刚,蒋新,颜冬云,卞永荣,余贵芬.2008.二噁英结构与正辛醇-水分配系数相关性的密度泛函理论[J].环境科学学报,28(1):185-191
• 黄俊,余刚,张彭义.2002a.单苯环氯取代指数法预测二噁英类化合物PCDFs的正辛醇/水分配系数[J].环境科学研究,15(2):1-5
• 黄俊,余刚,张彭义.2002b.分子距边矢量结合神经网络预测二噁英类化合物PCDFs的logKow值[J].计算机与应用化学,19(1):103-107
• 黄蕾,李晓东,陆胜勇,陈彤,严建华,岑可法.2005.城市生活垃圾焚烧产生的二噁英的防治措施[J].电站系统工程,21(2):5-7
• 林红卫.2003.应用分子电性距离矢量预测二噁英类化合物PCDFs的正辛醇/水分配系数[J].怀化学院学报,22(5):48-53
• 刘树深,刘堰,李志良,蔡绍皙.2000.一个新的分子电性距离矢量(MEDV)[J].化学学报,58(11):1353-1357
• 牛军峰,余刚,韩文亚.2005.应用遗传算法建立云杉针叶表面PCDD/Fs光解半衰期的预测模型[J].环境科学,26(2):28-33
• 孙立力,李志良.2005.分子电性距离矢量(MEDV)用于醇的分子结构表达和物理性质预测[J].化工学报,56(2):203-208
• 仝建波,张生万.2007.有机磷酸酯类化合物气相色谱定量结构保留关系研究[J].分子科学学报,23(4):271-274
• 王蕾,刘新会,侯娟,崔保山.2007.电性拓扑态指数预测PCDFs光解半衰期[J].化学学报,65(3):184-190
• 王远强,熊清,叶楠,李志良.2005.分子电性距离矢量(MEDV-B)用于二肽分子结构表征与生物功能预测[J].计算机与应用化学,22(9):759-762
• 张幸川,杨郭英,王遵尧,曾小兰,王连生.2007.密度泛函方法预测二噁英类化合物(PCDD/Fs)的正辛醇/水分配系数[J].环境科学学报,27(2):257-266