https://phys.org/news/2018-07-team-artificial-neural-networks-properties.html

One way to do this is to generate a set of molecule parameters (descriptors) and build a mathematical model based on these inputs. The model can turn out quite accurate, but it may be difficult to interpret due to a great number of parameters. And worse still, the model may not work properly for compounds differing strongly from those in the training set.

The second method is based on the molecular theory of liquids that describes the behavior of substances in solutions. However, bioconcentration is a complex parameter that depends on a variety of factors, so it can hardly be predicted by directly applying physicochemical theory.