Development of a QSPR method for the prediction of chemicals explosibility

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