水溶性阴离子偶氮染料还原脱色性能的QSPR研究  

Quantitative structure property relationships on decoloration of anionic water-soluble azonic dyes by selective reduction

作　　者：董永春[1] 白志鹏[2] 吴德明[2] 刘瑞华[1] 朱红星 

机构地区：[1]天津工业大学材料科学与化学工程学院,天津300160 [2]南开大学环境科学与工程学院,天津300071 [3]天津三环化学有限公司,天津300384

出　　处：《计算机与应用化学》2004年第5期695-700,共6页Computers and Applied Chemistry

基　　金：天津市自然科学基金(043605911);天津市高校科技发展基金项目(2003-1007)

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去除或脱色则是困难的或是费用较高,而使用基于亚硫酸盐和硼氢化钠的还原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。故本文使用此类还原脱色法对27种水溶性阴离子偶氮染料进行还原脱色,通过选择分子结构描述符和线性回归分析的方法对染料脱色率及其分子结构进行了QSPR 研究。研究结果表明,对于所涉及的染料,其脱色率通常在20%-100%之间,而且在染料分子结构描述符与脱色率之间存在着较好的线性相关性,其中MW/S 值和偶氮基数目对脱色率的贡献最为显著,得到的分子结构和脱色率之间的定量关系模型可用于计算染料的理论脱色率,并与实验值进行了比较。Anionic water-soluble azonic dyes consist of reactive dyes,acid dyes and direct dyes in general,which are widely used inthe coloration of cotton and wool textile now.These dyestuffs have been regarded as the pollutants that were decolorized or removed withdifficulty or high cost from dyehouse effluent by means of biological process,coagulation and floeculation.It is the fact that anionic wa-ter-soluble azonic dyes in wastewater can effectively be decolorized by reduction with reductants such as bisulphate-catalysed sodiumborohydride.Therefore,in this study 27 anionic water-soluble azonic dyes were selected and deeoloration of those with bisulphate-catal-ysed sodium borohydride was carried out.Quantitative Structure Property Relationships(QSPR)studies on decoloration of azonic dyeswere conducted by selection of molecular descriptors and linear regression analysis.The results indicate that percentage decoloration ofazonic dyes varied between 20 and 100% for the series of dyes studied,more importantly,the level being generally proportional to mo-lecular descriptors,especially MW/S(molecular weight/sulphonate groups)and number of aromatic rings.In addition,an equationof quantitative relationships between decoloration of azonic dyes and their molecular descriptors was achieved and used for calculation ofpredicted decoloration of anionic water-soluble azonic dyes.Finally a comparison between predicted decoloration and observed decolora-tion of ozonic dyes was made.

关 键 词：偶氮染料 还原 脱色 QSPR 

分 类 号：O621.13[理学—有机化学] X131[理学—化学]