guidance of FOCUS degradation kinetics - pfmodels

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Guidance FOCUS Degradation Kinetics • Fit SFO • Fit water and sediment simultaneously • Fit 4 (or 3) parameters: k wc , k sed , r wc (r sed ) STEP 1: Assume reversible partitioning. SFO appropriate? • Modify fitting routine stepwise: 1. Exclude outliers 2. Constrain M0 3. Weighting Deviation from SFO due to experimental artifact/decline in microbial activity? - See text • Constrain fitting of kwc and/or ksed conservatively, using results obtained at Level P-I and expert judgement (see text) Data entry M0 free, use all data, no weighting Simultaneous fit of kinetics to observed data in water column and sediment No RUN SFO SFO statistically and visually acceptable? RUN SFO modified and/or constrained fitting routines SFO statistically and visually acceptable? (modified and/or constrained fitting routine) Yes Yes STOP Use SFO results for modelling at Steps 2 and 3 in FOCUS SW STOP Use SFO results (modified and/or constrained fitting routine) for modelling at Steps 2 and 3 in FOCUS SW • Fit untill good fit: visual and statistical if necessary with constraints set by experts STEP 2: Assume non-reversible partitioning if justifiable. SFO appropriate? STOP See text (10.2.5 and 10.2.6) No No Repeat from top of scheme but assume non-reversible partitioning. As above, start with M0 free, all data, no weighting, and no constraints. Modify/constrain fitting routines as necessary. RUN SFO SFO statistically and visually acceptable? Yes STOP Use SFO results for modelling at Steps 2 and 3 in FOCUS SW
Guidance FOCUS Degradation Kinetics • Particular attention if estimated values zero Behaviour in other studies (adsorption, hydrolysis, aerobic or unaerobic soil studies) Likely unrealistic -> redo fitting • Three examples : 1 or 2 parameters (k) are 0 Not likely-> expert sets constraints and redoes fitting
Page 1 and 2: Water-sed. studies for step 3 FOCUS
Page 3 and 4: Introduction • When are degradati
Page 5 and 6: Introduction
Page 7 and 8: Introduction • Degradation rates:
Page 9: Guidance FOCUS Degradation Kinetics
Page 13 and 14: Guidance FOCUS Degradation Kinetics
Page 15 and 16: Examples • Compound 4, K oc,soil
Page 17 and 18: Examples • Compound 3, K oc,soil
Page 19 and 20: Examples • Results level P-II and
Page 21 and 22: Demonstration fitting with TOXSWA
Page 23 and 24: Fitting with TOXSWA • Disadvantag
Page 25 and 26: Fitting with TOXSWA • At present:
Page 27 and 28: Two runs to optimise
Page 29 and 30: Parameterise substance (ca 8 values
Page 31 and 32: Run PEST coupled to TOXSWA • Para

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