Prediction of dietary uptake of xenobiotics in feed by salmonids - Combining molecular and physiological parameters.

As feed in aquaculture can contain residues of xenobiotics the assessment of feed-to-fillet transfer is important from a food safety perspective. Typically, extensive feeding trials are needed to parametrize compartmental models to model non-steady state fillet uptake kinetics. To reduce the number of animal trials the current study provides a first step into applying in-silico tools to estimate kinetic parameters. In this context we developed a quantitative structure-property relationship (QSPR) to predict the absorption efficiency (AE) of xenobiotics from dietary exposure in salmonids. This QSPR model proved to be robust with 80 % of the data points having a prediction error of less than 0.2 (absolute AE deviation) while the root-mean-square error and mean absolute error of the prediction of the independent test set were 0.15 and 0.12, respectively. The developed QSPR model uses two molecular descriptors and two physiological parameters as input to predict the AE and highlights the importance of including environmental and physiological parameters in QSPR models.