When aquatic organisms are exposed to chemicals in the environment, some of these chemicals maybe universally metabolised, whilst others are either metabolised by specific species/taxa or are non-metabolisable and therefore may bioaccumulate. The objective of this work was to develop a pragmatic approach to identify whether a query chemical maybe susceptible to biotransformation/metabolism in aquatic organisms and provide the user with data on the system(s) in which similar biotransformation has been observed.
Data on the metabolic pathways of chemicals in aquatic organisms was reviewed, quality assessed and collated and then analysed using regular expression pattern matching technology to identify structural fragments that are susceptible to biotransformation. These data were then encoded into a software application called’BiotS’ (Biotransformation Susceptibility). The study dataset contained data on 85 biotransformation pathways involving 342 chemicals and 316 metabolic steps in 58 aquatic species.
BiotS was developed as a standalone desktop application with a graphical user interface in the programming language Java. The software allows the user to enter the structure of a query molecule into the software and then search for the presence of susceptible fragments previously seen biotransforming in other pathways/organisms. If susceptible fragments are identified the user can:
Access the location of susceptible fragments to make a decision on their likelihood of biotransformation
Identify within which aquatic taxa the biotransformation has been observed
Access study information where the susceptible fragment has been observed biotransforming e.g. exposure duration and concentration
Access AMBIT descriptors, metabolic pathway(s) and bioproperty data for chemicals were the susceptible fragments have been observed metabolising within publicly available literature