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Fig. 3 | BMC Systems Biology

Fig. 3

From: Statistical relationship between metabolic decomposition and chemical uptake predicts bioconcentration factor data for diverse chemical exposures

Fig. 3

Optimization of the 7C model’s source and sink parameters. a The heatmap represents the RMSE value of the 7C model using literature-derived values for the body parameters with the exception of Fgill and km, which are set according to the values on their respective axes. RMSE values are calculated based on the predicted log10 BCF vs. observed log10 BCF for all 76 chemicals in the adult zebrafish dataset. The blue lines represent the values of Fgill and km that parameterize the 7C model to predict the BCFs with RMSE = 1.0. The white dots represent the resulting parameter values from 1000 PSOs optimizing only Fgill and km. b The predicted log10 BCF values estimated by the 7C model from the log10Kow values for each of the chemicals in the training and validation sets vs. the observed log10 BCF values after optimization of the Fgill and km values. c The blue dots represent the resulting parameter values from 1000 PSOs optimizing Fgill and km so that the 7C model accurately predicts each of the 76 chemicals independently (relative error of the predicted vs. observed log10 BCF < 10− 3). The black line represents the median value of Fgill for a range of km across all 76 chemical-specific optimizations. The red dots are the resulting parameter values from the 1000 PSOs optimizing Fgill and km from the 7C model for all chemicals

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