Influence of monitoring data selection for optimization of a steady state multimedia model on the magnitude and nature of the model prediction bias

Abstract

SimpleBox is an important multimedia model used to estimate the predicted environmental concentration for screening-level exposure assessment. The main objectives were (i) to quantitatively assess how the magnitude and nature of prediction bias of SimpleBox vary with the selection of observed concentration data set for optimization and (ii) to present the prediction performance of the optimized SimpleBox. The optimization was conducted using a total of 9604 observed multimedia data for 42 chemicals of four groups (i.e., polychlorinated dibenzo-p-dioxins/furans (PCDDs/Fs), polybrominated diphenyl ethers (PBDEs), phthalates, and polycyclic aromatic hydrocarbons (PAHs)). The model performance was assessed based on the magnitude and skewness of prediction bias. Monitoring data selection in terms of number of data and kind of chemicals plays a significant role in optimization of the model. The coverage of the physicochemical properties was found to be very important to reduce the prediction bias. This suggests that selection of observed data should be made such that the physicochemical property (such as vapor pressure, octanol-water partition coefficient, octanol-air partition coefficient, and Henry's law constant) range of the selected chemical groups be as wide as possible. With optimization, about 55%, 90%, and 98% of the total number of the observed concentration ratios were predicted within factors of three, 10, and 30, respectively, with negligible skewness. (C) 2017 Elsevier Ltd. All rights reserved.