偶氮类染料脱色率的定量构效关系
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摘要
偶氮类染料的生产和使用过程中存在着三废多、难脱色和污染严重等问题,该染料是印染工业的主要污染物。选取偶氮类染料的分子结构参数和其光催化氧化脱色率之间建立定量结构活性关系(QSAR),进而得到回归方程,为印染废水处理和染料环境行为评价提供理论预测。结果表明,偶氮类染料的光催化氧化脱色率与其结构之间存在着线性相关性,线性方程为:D=0.647μ+66.277,(D为脱色率、μ为偶极矩)R=0.989方程具有预测能力。
There are many problems during the process of fabrication and application of azo dyes,including numbers of wastes,more difficulties of decoloration,and serious environmental pollution problems and so on. Just because of this,azo dyes have been identified as the key pollutants of the printing and dyeing wastewater. On the basis of molecular structure parameters and oxidation decolorization rate of azo dyes,we establish quantitative structure activity relationship( QSAR),thus obtain the regression equation. Apparently,it provides theoretical predictions for printing and dyeing wastewater treatment and dyes environmental behavior evaluation. The results show that azo dye decoloring rate has a significant linear correlation with its structure. Linear equation: D = 0. 647μ + 66. 277( D decolorization rate,μ dipole moment) R = 0. 989,so the equation is predictive.
There are many problems during the process of fabrication and application of azo dyes,including numbers of wastes,more difficulties of decoloration,and serious environmental pollution problems and so on. Just because of this,azo dyes have been identified as the key pollutants of the printing and dyeing wastewater. On the basis of molecular structure parameters and oxidation decolorization rate of azo dyes,we establish quantitative structure activity relationship( QSAR),thus obtain the regression equation. Apparently,it provides theoretical predictions for printing and dyeing wastewater treatment and dyes environmental behavior evaluation. The results show that azo dye decoloring rate has a significant linear correlation with its structure. Linear equation: D = 0. 647μ + 66. 277( D decolorization rate,μ dipole moment) R = 0. 989,so the equation is predictive.
引文
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[2]籍国东,赵元慧,袁星.量化参数及其在定量结构-活性-性质相关研究中的应用.东北师大学报:自然科学版,1998,30(4):47-53Ji Guodong,Zhao Yuanhui,Yuan Xing.Quantum-chemical descriptors and their application in quantitative structureactivity and structure-property relationship studies.Journal of Northeast Normal University,1998,30(4):47-53(in Chinese)
[3]于瑞莲,胡恭任.环境化学中有机化合物毒性的QSAR研究方法.环境科学与技术,2003,26(1):57-59Yu Ruilian,Hu Gongren.QSAR methods for toxicity study of organic chemicals.Environmental Science&Technology,2003,26(1):57-59(in Chinese)
[4]于瑞莲,胡恭任.不同pH下对发光菌的毒性及QSAR研究.环境科学与技术,2005,28(4):20-22Yu Ruilian,Hu Gongren.Toxicity of phends to phtobacterium phosphoreum at different pH and QSAR.Environmental Science&Technology,2005,28(4):20-22(in Chinese)
[5]堵锡华.取代苯酚和苯胺类化合物的QSAR毒性研究.毒理学杂志,2005,19(4):297-299
[6]Yan Dongyun,Jiang Xin,Yu Guifen,et al.Quantitative structure-toxicity relationships of organophosphorous pesticides to fish(Cyprinus carpio).Chemosphere,2006,63(5):744-750
[7]Yang Hong,Yu Hongxia,Hang Qingguo,et al.Quantitative structure-toxicity relationships for fluorine-contained aromatics to Pholobacterium phosphoreum.Chemosphere,1997,35(11):2657-2663
[8]Toropov A.A.,Benfenati E.Correlation weighting of valence shells in QSAR analysis of toxicity.Bioorganic&Medicinal Chemistry,2006,14(11):923-928
[9]Knauer K.,Lampert C.,Valero J.G.Comparison of in vitro and in vivo acute fish toxicity in relation to toxicant mode of action.Chemosphere,2007,68(8):1435-1441
[10]卢桂宁,党志,陶雪琴,等.多环芳烃光解活性的量子化学研究.环境化学,2005,24(4):459-462Lu Guining,Dang Zhi,TaoXueqin.Quantum chemistry study on photolysis activity of polycyclic aromatic hydrocatbons.Environmental Chemistry,2005,24(4):459-462(in Chinese)
[11]王连生,韩朔睽.分子结构、性质与活性.北京:化学工业出版社,1997
[12]董永春,朱红星,刘瑞华,等.水溶性阴离子偶氮染料光催化氧化脱色性能的QSPR研究.太阳能学报,2005,26(1):16-19Dong Yongchun,Zhu Hongxing,Liu Ruihua.Quantitative structure property relationships on decoloration of antioic water-soluble azo dyes by photocatalytic oxidation.Acta Energlae Solaris Sinica,2005,26(1):16-19(in Chinese)
[13]Frishm J.,Trucks G.W.,Schlegelh B.,et al.Gaussian98,Revision A.9.Pittsburgh,PA:Gaussian,Inc.,1998
[14]刘辉,刘丹丹,柳红霞,等.几种农药对发光菌毒性的测定和构效关系研究.环境污染与防治,2008,30(6):35-38Liu Hui,Liu Dandan,Liu Hong Xia,et al.Modeling of pesticides’acute toxicities to photobacterium phosphoreum.Environmental Pollution and Control,2008,30(6):35-38(in Chinese)
[15]韩香云,郑清.有机磷农药对海洋扁藻毒性构效关系的密度泛涵理论研究.安全与环境学报,2007,7(2):21-23Han Xiangyun,Zheng Qing.Correlation study on quantitative structure and acute toxicity of organophosphorus pesticides to platymonas by using DFT.Journal of Safety and Environment,2007,7(2):21-23(in Chinese)
[16]黄斌,曹泽星.过渡金属-双硫分子配合物的理论研究.高等学校化学学报,2008,29(8):1625-1628Huang Bin,Cao Zexing.A theoretical study on complexes of transition metals complex with extended-TTF dithiolate ligands.Chemical Journal of Chinese Universities,2008,29(8):1625-1628(in Chinese)