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

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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.

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Abbreviations

T o :

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

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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).

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Authors and Affiliations

  1. Jiangsu Key Laboratory of Hazardous Chemicals Safety and Control, Nanjing Tech University, Nanjing, 210009, China

    Yong Pan, Ronghua Qi, Pei He, Jiajia Jiang, Lei Ni & Juncheng Jiang

  2. Mary Kay O’Connor Process Safety Center, Artie McFerrin Department of Chemical Engineering, Texas A&M University, College Station, TX, 77843, USA

    Ruiqing Shen & Qingsheng Wang

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  1. Yong Pan
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Pan, Y., Qi, R., He, P. et al. Thermal hazard assessment and ranking for organic peroxides using quantitative structure–property relationship approaches. J Therm Anal Calorim 140, 2575–2583 (2020). https://doi.org/10.1007/s10973-019-08966-3

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