Abstract
Quantitative structure-property relationship (QSPR) modeling of the auto-ignition temperature was performed using ensemble multiple linear regression analysis and substructural molecular fragments method implemented in ISIDA software. In this paper, molecular fragments were used as molecular descriptors and we chose the length of sequences respectively from two to eight and twelve. Afterwards, the model was developed between the auto-ignition temperature and molecular descriptors and evaluated by the internal and external validations. Meanwhile, a new metric γ2m was adopted to assess the built model further. The model applicability domain was checked by the ISIDA software to verify prediction reliability. The results show that the prediction results are in good agreement with the experimental ones. The value of ▪ is more than 0.5, and the value of Δγ2m is lower than 0.2. The above results indicate that the established model is great successful. This paper provides a new and effective method for engineering to predict AIT of organic compounds.
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