Biotransformation Susceptibility (BiotS) software
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. Available for download is the developed approach named ‘BiotS’. This software was developed by the Central Science Laboratory under The Long-Range Initiative funding from the European Chemical Industry Council (CEFIC) during project Eco6.
Data on the metabolic pathways of chemicals in aquatic organisms have been collated and analysed using regular expression pattern matching technology to identify structural fragments that are susceptible to biotransformation. The study dataset contained data on 85 biotransformation pathways involving 342 chemicals and 316 metabolic steps in 58 aquatic species.
The software allows the user to enter the structure of a query molecule into the software, using SMILES notation and then search for the presence of susceptible fragments. If susceptible fragments are identified the user can:
- Access the location of susceptible fragments to make a decision on their likelihood to 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; and
- Also access AMBIT descriptors, metabolic pathway(s) and bioproperty data for chemicals were the susceptible fragments have been observed metabolising within publicly available literature.
Future Work/Development
Recently a follow-on project (Eco6.2) has been secured to develop the BiotS software to include data on biotransformation observed in other taxa e.g. mammals and microbes as well as investigate fragments that are not susceptible to biotransformation.
Installation
The software should install directly from the installation file supplied, BiotS_1_4.exe. However, there is a requirement that the computer should be running a version of Java version 5 or higher. BiotS will not install until an appropriate version of Java is running on the computer. A recent version of Java can be freely downloaded from the Java website: http://www.java.com/en/download/windows_manual.jsp
Please direct any comment/questions to BiotS@Ecochemistry.co.uk