Notably, given the development of large chemical reaction databases such as Reaxys® (>148 million substances and >54 million reactions), leveraging this available chemical data to make informed predictions is more viable now than ever before. Therefore, the primary aim of this work is to propose an automated impurity prediction workflow based on data mining Reaxys®. This work is set in the broader context of the field of Computer-Aided Synthesis Planning (CASP), which has made strides in the automated discovery and design of chemical synthesis routes over the past several decades. CASP methods have been classified as encompassing (but not limited to) three main tasks: 3 i) retrosynthetic analysis, which starts at a target molecule and works backwards towards simpler precursors to identify suitable synthetic routes;