Successful in silico predicting of intestinal lymphatic transfer

The possibility of developing a quantitative relationship between molecular structure and lymphatic transfer of lipophilic compounds co-administered with a long-chain triglyceride vehicle was examined. Molecular descriptors were calculated using the computer program VolSurf, and lymphatic transfer data were derived from the literature. A significant structure-property relationship was established using partial least squares, projection to latent structures statistics (PLS). R(2)X was 0.77, R(2)Y was 0.83 and the prediction power of Q(2) was 0.73 in the two-component PLS model. A number of descriptors contributed to the prediction leading to a complex model, but the prediction power was improved with the PLS model when compared to the frequently used method by relating logP values (LogKow) with lymphatic transfer.