Estimation of thermal decomposition temperatures of organic peroxides by means of novel local and global descriptors

Abstract

The thermal decomposition temperature is one of the most important parameters to evaluate fire hazard of organic peroxide. A quantitative structure-property relationship model was proposed for estimating the thermal decomposition temperatures of organic peroxides. The entire set of 38 organic peroxides was at random divided into a training set for model development and a prediction set for external model validation. The novel local molecular descriptors of AT₁, AT₂, AT₃, AT₄, AT₅, AT₆ and global molecular descriptor of AT_C have been proposed in order to character organic peroxides’ molecular structures. An accurate quantitative structure-property relationship (QSPR) equation is developed for the thermal decomposition temperatures of organic peroxides. The statistical results showed that the QSPR model was obtained using the multiple linear regression (MLR) method with correlation coefficient (R), standard deviation (S), leave-one-out validation correlation coefficient (R_CV) values of 0.9795, 6.5676 °C and 0.9328, respectively. The average absolute relative deviation (AARD) is only 3.86% for the experimental values. Model test by internal leave-one-out cross validation and external validation and molecular descriptor interpretation were discussed. Comparison with literature results demonstrated that novel local and global descriptors were useful molecular descriptors for predicting the thermal decomposition temperatures of organic peroxides.

Keywords

organic peroxide / thermal decomposition temperature / multiple linear regression / model validation / quantitative structure-property relationship

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