Prediction of ozonolytic decolorization half-lives of azo dyes in a continuous-flow system using QSPR

A QSPR study was performed between descriptors representing the molecular structures and the ozonolysis half-lives of azo dyes. Five descriptors were selected on the training set by stepwise regression. Based on these five descriptors, a model with the squared correlation R-2 = 0.90 was developed by using SW-MLR. All descriptors involved in the model were derived solely from the chemical structures of the dyes, which makes the model very useful to estimate the ozonolysis half-lives of the dyes before they are synthesized. Classification functions were also developed using the linear discriminant analysis (LDA) to classify studied azo dyes into foaming or non foaming compounds. The reliability of the proposed models was further illustrated using various evaluation techniques.