Flammability Characteristics Prediction Using QSPR Modeling

One of the main hazards of chemicals is flammability characteristics. This chapter focuses on the combustion/flammability characteristics of chemical substances. The main physical and chemical parameters include flash point, auto-ignition temperature, heat of combustion, minimum ignition energy, upper limit of combustion, lower limit of combustion, self-accelerating decomposition temperature, impact sensitivity, and electrostatic sensitivity. Quantitative structure-property relationship (QSPR) as a method for studying the properties of substances has the advantage of being efficient, risk-free, low cost, and so on. These qualities make it a perfect choice for studying the flammability characteristics of chemical substances. The chapter describes the systematic study of QSPR on the quantitative relationships between these indicators and molecular structure to achieve an in-depth and systematic understanding of the hazardous properties of chemical substances. The current QSPR research shows that cheminformatics, quantum chemistry, statistics, and computer science have great potential for application in this field.