Molecular modeling to simulate octanol/water and membrane/water partition coefficients
In the BMBF project “SchmiRmaL” Fraunhofer SCAI uses state-of-the-art molecular modeling to simulate octanol/water and membrane/water partition coefficients. Both properties are important to estimate the toxicity of chemicals. The octanol/water partitioning is a measure how strong a chemical accumulates in biological tissue. The membrane/water partition shows how fast a chemical can enter the biological cell. Since the experiments are not simple to perform because of the extremely low IL concentrations, the simulation represents a realistic alternative both because of its accuracy and its price.