QSPR prediction of physico-chemical properties for REACH

Abstract

For registration of a chemical, European Union REACH legislation requires information on the relevant physico-chemical properties of the chemical. Predicted property values can be used when the predictions can be shown to be valid and adequate. The relevant physico-chemical properties that are amenable to prediction are: melting/freezing point, boiling point, relative density, vapour pressure, surface tension, water solubility, n-octanol–water partition coefficient, flash point, flammability, explosive properties, self-ignition temperature, adsorption/desorption, dissociation constant, viscosity, and air–water partition coefficient (Henry’s law constant). Published quantitative structure–property relationship (QSPR) methods for all of these properties are discussed, together with relevant property prediction software, as an aid for those wishing to use predicted property values in submissions to the European Chemicals Agency (ECHA).