On the replacement of empirical parameters in multimedia mass balance models with QSPR data

► OECD recommends using empirical phys/chem data for multimedia mass-balance modeling. ► We demonstrated that the experimental data could be replaced with those predicted by QSPR models. ► The replacement did not affect the performance of The OECD Tool 2.2 multimedia model. ► In addition, novel criteria of P, B and LRTP were proposed based on the probability approach. ► These criteria should replace the single-threshold ones currently used in regulatory acts.