Predictive Techniques for Reactive Chemicals Hazard Evaluation

摘要

Calorimetric techniques (e.g. DSC, ARC) to determine the reactive hazards of a compound can be resource consuming. A less expensive and faster alternative is provided by computational methods to predict reactivity hazards based on molecular structure. The oxygen balance method, ASTM CHETAH, and Calculated Adiabatic Reaction Temperature (CART) are a few of the theoretical methods that are commonly employed for reactive hazard evaluation. In an alternate approach, data obtained from calorimetric experiments and published kinetic parameters were correlated using calculated molecular properties. Quantum calculations were used to generate molecular characteristics or descriptors to correlate the detected onset temperatures and energies of reaction obtained from calorimetric data. The primary objective is to extend and complement available experimental data with predictions for the species where no or few experimental data exist.