Thermal hazard assessment and ranking for organic peroxides using quantitative structure–property relationship approaches
- 30 Downloads
Chemical reactivity hazards of organic peroxides are major concerns of the chemical industry due to many serious incidents every year. Thermal hazard assessment for organic peroxides is of great importance for safe operations in chemical process industries. A new hazard evaluation method based on quantitative structure–property relationship (QSPR) was proposed to assess thermal hazard of organic peroxides from their molecular structures. Optimal molecular descriptors were determined to characterize thermal hazard parameters, including onset temperature (To), time to maximum rate under adiabatic condition (TMRad) and heat of reaction (ΔH), respectively. Both the probability and severity of the thermal risk were considered to evaluate the thermal hazards of organic peroxides comprehensively. To and TMRad were employed to describe the probability of thermal risk, while ΔH was used to describe the severity. Then, the thermal hazard rating was developed based on the molecular descriptors and a corresponding ranking criterion was also proposed with the thermal hazards being divided into five levels. After comparing and verifying with previously developed evaluation methods, the proposed assessment method in this work would be reasonably expected to provide an accurate ranking of the thermal hazards for organic peroxides.
KeywordsThermal hazards Organic peroxide Thermal hazard rating Quantitative structure–property relationship
List of symbols
Time to maximum rate under adiabatic condition
Heat of reaction
Quantitative structure–property relationship
Differential scanning calorimetry
Accelerating rate calorimeter
Vent sizing package 2
Multiple linear regression
Reaction hazard index
Thermal hazard index
This research was supported by National Program on Key Basic Research Project of China (2017YFC0804801, 2016YFC0801502) and National Natural Science Fund of China (No. 21436006, 21576136, 51804167).
Compliance with ethical standards
Conflict of interest
The authors declare no competing financial interest.
- 22.Saraf SR, Rogers WJ, Mannan MS. Classifying reactive chemicals. Chem Eng Prog. 2004;100:34–7.Google Scholar
- 29.DRAGON for Windows (Software for Molecular Descriptor Calculations), Version 6.0.Google Scholar
- 30.Holland JH. Adaptation in natural and artificial systems. Ann Arbor: University of Michigan Press; 1975.Google Scholar
- 34.Grewer T. Thermal hazards of chemical reactions. Amsterdam: Elsevier; 1994.Google Scholar
- 42.Zhang F, Xie CX, Zhang HZ, Wang ZG. Research on classification of chemical reactive hazards and its application. China Saf Sci J. 2010;20:123–8.Google Scholar