Additional file 1 of Transformation, leaching and plant uptake simulations of 6:2 and 8:2 polyfluoroalkyl phosphate diesters (diPAPs) and related transformation products under near-natural conditions
Creators: name: Weidemann, Eva
name: Lämmer, René
name: Göckener, Bernd
name: Bücking, Mark
name: Gassmann, Matthias
Publisher: name: figshare
Year: 2024
Subjects: subject: Chemical Sciences not elsewhere classified
subject: Ecology
subject: FOS: Biological sciences
subject: Biological Sciences not elsewhere classified
subject: Plant Biology

description: Additional file 1: Table S1. Properties of soil interpolated for MACRO according to (Weidemann et al., 2022). Table S2. Acronyms, common names, chemical formulas, and molecular weights of in the text referenced PFAS. Information taken from Bell et al. (2019) and Zhao et al. (2013). Table S3. Means and standard deviations of percolate (L/m2) and transformation products in percolate (μg) of the 6:2 diPAP lysimeters (n = 2). Table S4. Means and standard deviations of percolate (L/m2) and transformation products in percolate (μg) of the 8:2 diPAP lysimeters (n = 2). Table S5. Means and standard deviations of transformation products (μg) in grass of the 6:2 diPAP lysimeters (n = 2). Table S6. Means and standard deviations of transformation products (μg) in grass of the 8:2 diPAP lysimeters (n = 2). Table S7. Means and standard deviations of transformation products (μg) and 6:2 diPAP in soil layers of the 6:2 diPAP lysimeters (n = 2). Table S8. Means and standard deviations of transformation products (μg) and 8:2 diPAP in soil layers of the 8:2 diPAP lysimeters (n = 2). Table S9. Relevant physical parameters and soil properties from the MACRO parameter input. Marked parameters are part of the water flow calibration. Table S10. Settings from the MACRO parameter input file. Table S11. Relevant crop parameter values from the MACRO parameter input file. Table S12. Relevant site parameter values from the MACRO parameter input file. Table S13. Diffusion coefficient in free water for different PFAS used in parameter input file. Table S14. Initial parameter range and posterior parameter statistics of saturated hydraulic conductivity, Van Genuchten’s alpha and initial volumetric soil water content in behavioral models. Table S15. Initial parameter range, posterior parameter statistics and values found in Weidemann and Gassmann (2023) of sorption coefficient KD (l/kg) of behavioral models. Table S16. Initial parameter ranges and posterior parameter statistics of Freundlich n (-) of soil of behavioral models. Table S17. Initial parameter ranges and posterior parameter statistics of anion exclusion θAE (%) of behavioral models. Table S18. Pearson rank correlation coefficient (r) and p-value of substance parameters of 6:2 diPAP simulation. Table S19. Pearson rank correlation coefficient (r) and p-value of substance parameters of 8:2 diPAP simulation. Table S20. P (Precipitation, L/m2) and P* (precipitation after correction, L/m2) according to Richter (1995). Figure S1. The mean relative distribution of 6:2 and 8:2 diPAP and their respective transformation products. Figure S2. Mean observed and modeled values and best compromise of percolate of 6:2 diPAP lysimeters (L/interval). Figure S3. Mean observed and modeled values and best compromise of percolate of 8:2 diPAP lysimeters (L/interval).