Evaluation of SimpleTreat 4.0: Simulations of pharmaceutical removal in wastewater treatment plant facilities.

In this study, the removal of pharmaceuticals from wastewater as predicted by SimpleTreat 4.0 was evaluated. Field data obtained from literature of 43 pharmaceuticals, measured in 51 different activated sludge WWTPs were used. Based on reported influent concentrations, the effluent concentrations were calculated with SimpleTreat 4.0 and compared to measured effluent concentrations. The model predicts effluent concentrations mostly within a factor of 10, using the specific WWTP parameters as well as SimpleTreat default parameters, while it systematically underestimates concentrations in secondary sludge. This may be caused by unexpected sorption, resulting from variability in WWTP operating conditions, and/or QSAR applicability domain mismatch and background concentrations prior to measurements. Moreover, variability in detection techniques and sampling methods can cause uncertainty in measured concentration levels. To find possible structural improvements, we also evaluated SimpleTreat 4.0 using several specific datasets with different degrees of uncertainty and variability. This evaluation verified that the most influencing parameters for water effluent predictions were biodegradation and the hydraulic retention time. Results showed that model performance is highly dependent on the nature and quality, i.e. degree of uncertainty, of the data. The default values for reactor settings in SimpleTreat result in realistic predictions.