偶氮染料光助氧化脱色反应的QSPR研究  

Quantitative structure property relationships on decoloration of azonic dyes by photo-assistant oxidation

作　　者：刘春燕[1] 董永春[2] 朱红星 刁倩倩 

机构地区：[1]天津工业大学计算中心,天津300160 [2]天津工业大学材料科学与化学工程学院,天津300160 [3]天津三环化学有限公司,天津300384

出　　处：《计算机与应用化学》2005年第5期355-360,364,共7页Computers and Applied Chemistry

基　　金：天津市自然科学基金项目(04360591);天津市高校科技发展基金项目(2003-1007);天津工业大学"十五"投资纺织学科项目(5201040102)

摘　　要：水溶性阴离子偶氮染料主要包括活性染料、酸性染料和直接染料,目前广泛地应用于棉纤维和羊毛纤维织物的染色加工中,通常认为采用生物法和絮凝法将其从染色废水中脱色或去除是困难的或费用较高,而使用基于草酸铁/H2O2的光助氧化脱色法对于含有水溶性阴离子偶氮染料染色废水的脱色十分有效。故此本文使用草酸铁/H2O2作为光催化氧化脱色剂对32种水溶性阴离子偶氮染料进行光助氧化脱色反应,通过选择分子结构描述符和应用计算机线性回归分析方法对染料分子结构及其氧化脱色反应的半衰期(T1/2)进行了QSPR研究。研究结果表明,染料分子结构描述符MW/S值、芳香环数目和偶氮基数目与半衰期之间存在着较好的线性相关性,其中MW/S值和偶氮基数目对半衰期的贡献最为显著;所获得的分子结构和半衰期之间的定量关系模型,可用于计算水溶性阴离子偶氮染料的理论半衰期,并与实验值进行了比较。Anionic water-soluble azonic dyes include reactive dyes, acid dyes and direct dyes in general, which are widely used in the coloration of cotton and wool textile now. These dyestuffs have been regarded as the pollutants that were decolorized or removed with difficulty or high cost from dyehouse effluent by means of biological process, coagulation and flocculation. It is the fact that the anionic water-soluble azonic dyes in wastewater can effectively be decolorized by photo-oxidaction with H2O2/ferricxalate complexes. Therefore, decoloration of 32 anionic water-soluble azonic dyes by H2O2/ferric xalate complexes was carried out, and half-times ( T1/2) of their decoloration were obtained by using chemical kinetic method in this work. And then QSPR studies on decoloration of the azonic dyes were conducted by selection of molecular descriptors and linear regression analysis. The results indicate that decoloration T1/2 of a zonic dyes varied usually between 2 and 4min for the series of dyes studied, more importantly, the level being generally proportional to molecular descriptors, especially MW/S (molecular weight / sulphonate groups) and number of azonic bonds. In addition, an model equation of quantitative relationships between decoloration T1/2 of azonic dyes and their molecular descriptors was achieved and a comparison between theoretical decoloration T1/2 and observed decoloration T1/2 of azonic dyes was made in this work.

关 键 词：偶氮染料 光助氧化 脱色 QSPR 

分 类 号：X13[环境科学与工程—环境科学]