Contaminant uptake by polymeric passive samplers: A modeling study with experimental validation

Abstract

Accurate determination of contaminant partitioning in polymeric passive samplers (PPSs) is of great interest, especially for planning monitoring programs in environmental investigations. In this study, a predictive partition coefficient model is developed which only requires the chemical structures of polymer in PPSs and contaminant as input. As such, a kinetic model is developed to account for time evolution of the contaminant uptake. To analyze the performance of the developed model, experimental data were collected from literature to validate against the model. The accumulative absolute relative deviation (AARD (%)) was used in order to evaluate the goodness of predictions. Comparing the measured and calculated partition coefficients indicated an overall prediction error of 5.17%. The developed model can provide valuable information regarding polymers selection for PPSs fabrication and the time evolution of uptake process.