METHOD FOR PREDICTING OXIDATION REACTION RATE CONSTANT BETWEEN CHEMICALS AND OZONE BASED ON MOLECULAR STRUCTURE AND AMBIENT TEMPERATURE

摘要

A method for predicting the reaction rate constant (ko3) between chemicals and Ozone based on the molecular structure and the ambient temperature comprises: using the quantum chemistry descriptors, Dragon calculated descriptors and the molecular structure fragments to characterize the molecular structure characteristics of a compound, and building a QSAR model for predicting ko3. It is validated by the internal and external validation that the QSAR model of ko3 built in different ambient temperatures has good robustness and predictive power, the applicability domain is characterized by the Williams plot and the applicability range is determined.