A novel workflow utilizing open-source software tools in the environmental fate studies: The example of imatinib biotransformation.

The aim of this study is to utilize novel and powerful workflows with publicly available tools to efficiently process data and facilitate rapid acquisition of knowledge on environmental fate studies. Taking imatinib (IMA) as an example, we developed an efficient workflow to describe IMA biodegradation with activated sludge (AS) from wastewater treatment plants (WWTP). IMA is a cytostatic pharmaceutical; a selective tyrosine kinase inhibitor used to treat chronic myeloid leukemia. Its reported ecotoxic, endocrine and genotoxic effects imply high risk for aquatic wildlife and human health, however its fate in the environment is not yet well known. The study was conducted in a batch biotransformation setup, at two AS concentration levels and in presence and absence of carbon source. Degradation profiles and formation of IMA transformation products (TPs) were investigated using UHPLC-QqOrbitrap-MS/MS which showed that IMA is readily biodegradable. TPs were determined using multivariate statistical analysis. Eight TPs were determined and tentatively identified, six of them for first time. Hydrolysis of amide bond, oxidation, demethylation, deamination, acetylation and succinylation are proposed as major biodegradation pathways. TP235, the product of amide bond hydrolysis, was detected and quantified in actual wastewaters, at levels around 1 ng/L. This calls for more studies on the environmental fate of IMA in order to properly asses the environmental risk and hazard associated to IMA and its TPs.