Tools for prediction of environmental properties of chemiclas by QSAR/QSPR within reach. An applicability domain perspective

As the title suggests, this work is mainly focussed at providing an Applicability Domain (AD) perspective towards the QSAR/QSPR models predicting environmental properties relevant to REACH regulations. A well defined AD is one of the prerequisites for a predictive model before it is considered as validated for regulatory purposes. The main idea behind compiling this thesis is to provide the reader with all the major insights towards defining a model’s AD where it can reliably predict the modelled endpoint for new test samples.