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Prediction of reactive hazards based on molecular structure
S R Saraf1, W J Rogers, M S Mannan
1Mary Kay O'Connor Process Safety Center, Department of Chemical Engineering, Texas A&M University, College Station, TX 77843-3122, USA.
Journal of Hazardous Materials
|March 12, 2003
Summary
Predicting chemical reactivity hazards using computational methods like quantitative structure-property relationships (QSPR) offers a resource-efficient alternative to calorimetry. This study demonstrates QSPR
Area of Science:
- Chemical Engineering
- Computational Chemistry
- Process Safety
Background:
- Predicting reactive hazards from chemical structures is crucial for safety.
- Calorimetric measurements for reactivity assessment are resource-intensive.
- Computational methods offer an attractive alternative for hazard evaluation.
Purpose of the Study:
- To review common theoretical hazard evaluation techniques.
- To explore the development of predictive models for calorimetric properties.
- To assess the feasibility of using QSPR for predicting reactivity hazards.
Main Methods:
- Review of oxygen-balance, ASTM CHETAH, and calculated adiabatic reaction temperature (CART).
- Development of a study table for correlating calorimetric properties.
- Application of QSPR using quantum mechanical calculations to correlate DSC data (T(o), -deltaH) with molecular properties for nitro compounds.
Main Results:
- QSPR successfully correlated differential scanning calorimeter (DSC) data for onset temperature (T(o)) and energy of reaction (-deltaH).
- Molecular properties were linked to calorimetric properties for 19 nitro compounds.
- Demonstrated the feasibility of QSPR for predicting reactivity hazards.
Conclusions:
- QSPR is a viable computational approach for predicting chemical reactivity hazards.
- This method can reduce the need for extensive calorimetric testing.
- Provides a foundation for developing more accurate predictive models for chemical safety.