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Scientists from Russia, Estonia and the United Kingdom have created a new method for predicting the bioconcentration factor (BCF) of organic molecules. Leveraging the classical models of physicochemical interactions between the solvent and the solute and advanced machine learning methods, the new approach makes it possible to predict complex properties of a substance based on a minimum set of input data. The results of the study were published in Journal of Physics: Condensed Matter.
One of the most important characteristics of organic substances, BCF represents how much of a substance is concentrated in a tissue relative to how much of that substance exists in the environment in equilibrium conditions. BCF is widely used in assessing the safety of various chemical compounds and can be measured in practice. For example, you can place a test chemical in the fish tank, wait until equilibrium is reached, and then measure its concentration both in the fish and in the water. But what if you want to estimate the BCF based on calculations alone?
Way - Set - Molecule - Parameters - Descriptors
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...
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