Development of a QSPR method for the prediction of chemicals explosibility
Abstract
A step towards more stringent procedures for the risk control of chemicals has arisen with the recent promotion of European regulatory framework GHS and REACH. If quantitative structure property relationships (QSPR) methods have been up to now mainly devoted to screening toxic properties, their use to establish relationships between the explosibility of dangerous substances and structural, energetic or physicochemical descriptors could led to new perspectives. This contribution focused on the case of a series of nitroaromatic compounds. In particular, correlations have been observed between molecular descriptors, mostly based on ab initio quantum chemical calculations, and thermal stability taken as a macroscopic property related to explosibility. Therefore, a promising multivariable model has been established (R²=0.9) to predict the decomposition enthalpy. Moreover, the decomposition process of such compounds has been calculated. Finally the influence of substituents on the competition between the two major channels of decomposition has been examined