水溶性阴离子偶氮染料光催化氧化脱色性能的QSPR研究

QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIPS ON DECOLORATION OF ANIONIC WATER-SOLUBLE AZO DYES BY PHOTOCATALYTIC OXIDATION

目前纺织废水中的染料已经成为了一个潜在的严重环境问题,基于草酸铁(Ⅲ),过氧化氢体系的光催化氧化技术被认为是一种有效的解决方法。本文使用草酸铁(Ⅲ)/过氧化氢体系对35种水溶性阴离子偶氮染料进行光催化氧化脱色,通过选择分子结构描述符和应用线性回归分析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,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方程可用于计算染料的理论脱色率,并与实验值进行了比较。

Color in textile effluents has become a potentially serious environmental problem. Photocatalytic process based on ferric (III) oxalate complexes/H2O2 has been considered as an effective alternative for removing color from wastewater. The decoloration of 35 anionic water-soluble azo dyes by photocatalytic oxidation with ferric (III) oxalate complexes/H2O2 was carried out. Quantitative structure property relationships (QSPR) on decoloration of these azo dyes were investigated by selection of molecular descriptors and linear regression analysis. The results indicate that there are the important linear correlations between decoloration performances of azo dyes and their molecular descriptors, especially MW/S and number of azo groups. In addition, an equation of quantitative relationships between decoloration of azo dyes and their molecular descriptors was achieved and used for calculation of predicted decoloration. Finally, a comparison between predicted decoloration and observed decoloration of azo dyes was made.