(17c) Global and Local QSPR Models to Predict the Impact Sensitivity of Nitro Compounds
AIChE Spring Meeting and Global Congress on Process Safety
Monday, April 2, 2012 - 2:30pm to 3:00pm
New quantitative structure property relationships (QSPR) have been developed to predict accurately the impact sensitivity of nitro compounds from their molecular structures. Such predictive approaches represent good alternative to complete experimental testing in development process or for regulatory issues (e.g. within the European REACH regulation).
To achieve highly predictive models, two approaches were used to explore the whole diversity of nitro compounds included in a data set of 161 molecules. In a first step, local models, dedicated to the nitramines, nitroaliphatics and nitroaromatics, were proposed. After that, a global model was developed to be applicable for the whole range of the nitro compounds of the data set.
In both cases, large series of molecular descriptors were calculated from quantum chemically calculated molecular structures and multilinear regressions were computed to correlate them with experimental impact sensitivities. All proposed models were validated for regulatory use according to the OECD principles, including internal, external validation and the definition of their applicability domain. So, they could then be used for prediction separately or in a consensus approach.
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