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Thermal hazard assessment and ranking for organic peroxides using quantitative structure–property relationship approaches

  • Yong PanEmail author
  • Ronghua Qi
  • Pei He
  • Ruiqing Shen
  • Jiajia Jiang
  • Lei Ni
  • Juncheng Jiang
  • Qingsheng WangEmail author
Article
  • 30 Downloads

Abstract

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.

Keywords

Thermal hazards Organic peroxide Thermal hazard rating Quantitative structure–property relationship 

List of symbols

To

Onset temperature

TMRad

Time to maximum rate under adiabatic condition

ΔH

Heat of reaction

QSPR

Quantitative structure–property relationship

DSC

Differential scanning calorimetry

ARC

Accelerating rate calorimeter

VSP2

Vent sizing package 2

GA

Genetic algorithm

MLR

Multiple linear regression

PI

Probability index

SI

Severity index

RHI

Reaction hazard index

THI

Thermal hazard index

Notes

Acknowledgements

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.

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Copyright information

© Akadémiai Kiadó, Budapest, Hungary 2019

Authors and Affiliations

  1. 1.Jiangsu Key Laboratory of Hazardous Chemicals Safety and ControlNanjing Tech UniversityNanjingChina
  2. 2.Mary Kay O’Connor Process Safety Center, Artie McFerrin Department of Chemical EngineeringTexas A&M UniversityCollege StationUSA

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