Abstract: Based on the quantitative structure-property relationship studies, molecular topology indices were used to describe the structure of some classical active compounds, which could react with common oxidants in a liquid phase to produce chemiluminescence emission, and some inactive compounds. The discriminant function was suggested with cosine coefficient as a descriptor. Finally, the discriminant function was applied to predicting the direct chemiluminescence behavior of 101 compounds with a success of 95.05%. The present work would give new idea to quickly develop suitable direct chemiluminescent analytical method in rather simple way.

Key words: Direct chemiluminescence in liquid phase, Molecular topology indice, Cosine coefficient, Quantitative structure-property relationship