Autoignition temperature: comprehensive data analysis and predictive models |
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Authors: | II Baskin S Lozano M Durot G Marcou D Horvath |
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Institution: | 1. Laboratory of Chemoinformatics, University of Strasbourg, UMR 7140 CNRS/UniStra , Strasbourg, France https://orcid.org/0000-0003-0874-1148;2. BioLab, Centre de Recherche de Solaize, Total , Solaize, France;3. Laboratory of Chemoinformatics, University of Strasbourg, UMR 7140 CNRS/UniStra , Strasbourg, France https://orcid.org/0000-0003-1676-6708;4. Laboratory of Chemoinformatics, University of Strasbourg, UMR 7140 CNRS/UniStra , Strasbourg, France https://orcid.org/0000-0003-0173-5714 |
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Abstract: | ABSTRACT Here we report a new predictive model for autoignition temperature (AIT), an important physical parameter widely used to assess potential safety hazards of combustible materials. Available structure-AIT data extracted from different sources were critically analysed. Support vector regression (SVR) models on different data subsets were built in order to identify a reliable compound set on which a realistic model could be built. This led to a selection of the dataset containing 875 compounds annotated with AIT values. The thereupon-based SVR model performs reasonably well in cross-validation with the determination coefficient r 2 = 0.77 and mean absolute error MAE = 37.8°C. External validation on 20 industrial compounds missing in the training set confirmed its good predictive power (MAE = 28.7°C). |
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