偶氮染料分子结构与脱色性能的定量关系研究

Quantitative relationship between molecular structure of azo dyes and their decolorization performance

采用臭氧氧化法对30种水溶性偶氮类染料进行脱色处理,运用定量构效关系方法进行染料脱色率研究。通过选择分子结构描述符考察了脱色率及分子结构之间的定量关系,建立了模型方程,并对其进行了检验。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,相关系数R2为0.849。得到了分子结构描述符和脱色率之间的定量关系方程,该定量关系方程可以用于计算染料的臭氧氧化法理论脱色率。

Ozone oxidation process was used in the decolorization treatment of 30 kinds of water-soluble azo dyes, the decolorization rate was studied based on the quantitative structure-activity relationship. The quantitative relationship between decolorization rate and molecular structure of azo dyes was investigated through the selection of molecular descriptors, the model equations were established and checked up at the same time. The results showed that, there existed good linear correlation between decolorization rate of azo dyes and their molecular descriptors, the correlation coefficient R2 was 0.849. In particular, the equation describe the quantitative relationship between decolorization rate of azo dyes and their molecular descriptors was derived and might be used to calculate the theoretical decolorization rate of dyes by ozone oxidation process.