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Quantitative structure‐property relationships represent alternative method to experiments to access the estimation of physico‐chemical properties of chemicals for screening purpose at R&D level but also to gather missing data in regulatory context. In particular, such predictions were encouraged by the REACH regulation for the collection of data, provided that they are developed respecting the...
In the framework of the European REACH regulation major attention was recently devoted to toxicological and ecotoxicological problems while little attention has been dedicated to other important applications concerning chemical hazards, for instance, explosive properties. In this work different chemoinformatic tools such as partial least squares, multilinear regressions, and decision trees have been...
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