作者
Zeren Jiao, Chenxi Ji, Shuai Yuan, Zhuoran Zhang, Qingsheng Wang
发表日期
2020/9/1
期刊
Journal of Loss Prevention in the Process Industries
卷号
67
页码范围
104226
出版商
Elsevier
简介
Lower flammability limit (LFL), upper flammability limit (UFL), auto-ignition temperature (AIT) and flash point (FP) are crucial hazardous properties for fire and explosion hazards assessment and consequence analysis. In this study, a comprehensive prediction model set was constructed by using expanded chemical mixture databases of chemical mixture hazardous properties. Machine learning based gradient boosting quantitative structure-property relationship (GB-QSPR) method is implemented for the first time to improve the model performance and prediction accuracy. The result shows that all developed models have significantly higher accuracy than other regular QSPR models, with the 5-fold cross-validation RMSE of LFL, UFL, AIT, and FP models being 1.06, 1.14, 1.08, and 1.17, respectively. All developed QSPR models can be used to estimate reliable chemical mixture hazardous properties and provide …
引用总数
20202021202220232024311273
学术搜索中的文章
Z Jiao, C Ji, S Yuan, Z Zhang, Q Wang - Journal of Loss Prevention in the Process Industries, 2020