Research
Applicability domain estimation
Bioavailability
Cytochrome inhibition
Experimental design
In the course of REACH, each chemical compound produced in or imported into the EU in amount of more than one ton has to be registered according to a number of environmental endpoints, including bioaccumulation and toxicity. Experimental determination of these properties requires a high number of animal tests. Apart from ethical reasons, animal experiments are expensive and time consuming. Therefore, the number of these tests should be kept as small as possible. This can be achieved by testing only a small representative subset of compounds, using them to build QSAR models and predict the remaining compounds. Experimental design (or design of experiments) aims on the optimisation of this selection.
Model interpretation