This toolbox provides some modelling tools that were developed in our group and that we expect to be useful for others as well.
B-compass fish is an excel tool to predict bioconcentration and bioaccumulation factors (BCFs and BAFs) in rainbow trout using in vitro biotransformation data. For the predictions, B-compass fish can not only use hepatic biotransformation data but can also consider extrahepatic biotransformation in the gills or the gastro-intestinal tract, if desired. You can find the download links and a short description here.
B-compass rat is an excel tool to predict biomagnification factors (BMFs) in rat using in vitro biotransformation data. It is analogue to B-compass fish and can consider hepatic biotransformation data as well as extrahepatic biotransformation in lung, kidney or gastro-intestinal tract. You can find the download links and a short description here.
- Predict serum albumin/water, membrane/water, PDMS/water, air/water (and many more) partition coefficients…
- Describe the biopartitioning of chemicals in an organism.
- Calculate your freely dissolved chemical concentration in a cellassay.
- Plan your analytics by calculating the best extraction solvent for your analyte.
- Determine the loss of your analyte by an preconcentration step by stream of nitrogen.
- Optimize your thermodesorption experiments.
- Use many more options of LSERD!
Multiple Coupled Compartments:
Almost all processes (transport, transformation and partitioning) that determine the behavior of organic chemicals in technical, environmental or biological systems can be expressed as reversible first order kinetics. This tool is an excel sheet that contains an analytical solution for the concentration-time curve of a chemical in 4 coupled compartments based on these processes. You will find a download link for the excel sheet and a short description here.
Hepatic clearance with permeation and desorption
Slow desorption kinetics of chemicals from sorbing blood components or slow permeation kinetics of chemicals into biotransforming tissues can limit the delivery of the chemicals to the site of the actual biotransformation activity in an organism. By that, limitations of in vivo hepatic clearance are possible that are not represented in in vitro biotransformation assays. With the developed calculation tool, users can evaluate the potential impact of desorption and permeation kinetics on hepatic clearance for their scenarios of interest.You will find a download link for the excel sheet and a short description here.