26-27 Jan 2005

1. FOCUS Kinetics training workshop Chapter 7 Recommended Procedures to Derive Endpoints for Parent Compounds Practical Exercise Ralph L. Warren, Ph.D.DuPont Crop ProtectionDelaware, USA Page 1 26-27 Jan 2005

2. FOCUS Kinetics training workshop Goal of the exercise The goal of this exercise is to calculate the 2 error and to conduct a visual assessment for kinetic model fits to measured levels of parent compound in soil. Based on this information, the most appropriate kinetic model and endpoints for comparison with regulatory triggers and for use in regulatory exposure modelling should be identified. • You will need • ModelMaker 4 results from this morning for Example 1 and Example 2. Try Example 3 if time allows (you will need to first do the optimization using MM4). • Excel file “Parent degradation kinetic_training_ unprotected.xls” • Excel file “t_test.xls” • Excel file “DFOP_DT50.xls” Page 2 26-27 Jan 2005

3. FOCUS Kinetics training workshop • General instructions for the exercise • Follow the parent only flow chart for triggers, then the flow chart for modelling to determine which fits are needed. • Generate optimized results from ModelMaker (record necessary information!) • Create plots for observed versus fitted values and for residuals using Excel (record necessary information!) • Calculate the 2 error percentages using Excel (record!). • Decide which kinetic model and endpoints to use for triggers and for modelling. • Record your conclusions and be prepared to report them to the class. In the interest of time, we will not iteratively modify the fitting routines (e.g. excluding outliers, constraining MO, weighting). Also assume that there are no experimental artifacts (e.g. microbial die off). Page 3 26-27 Jan 2005

4. FOCUS Kinetics training workshop Triggers flowchart 26-27 Jan 2005 Page 4

5. FOCUS Kinetics training workshop Modelling flowchart Page 5 26-27 Jan 2005

6. EXAMPLE 1 - SFO Page 6

7. EXAMPLE 1 - SFO Draw the fitted line to the observed data points.Does the fitted line adequately describe the data?Are there obvious over or under predictions?Does the line cross the y-axis near the Day 0 data?Other comments? Draw in the residual points (approximate).Do the residuals have a distinct pattern?Are most of the residual points above or below 0?Are the residual magnitudes large?Other comments? Page 7

8. EXAMPLE 1 - FOMC Page 8

9. EXAMPLE 1 - FOMC Draw the fitted line to the observed data points.Does the fitted line adequately describe the data?Are there obvious over or under predictions?Does the line cross the y-axis near the Day 0 data?Other comments? Draw in the residual points (approximate).Do the residuals have a distinct pattern?Are most of the residual points above or below 0?Are the residual magnitudes large?Other comments? Page 9

10. FOCUS Kinetics training workshop Conclusions – Example 1 Triggers flowchart Most appropriate kinetic model (SFO, FOMC, other): Most appropriate endpoint values (days): DT50 = DT90 = Modelling flowchart Most appropriate kinetic model (SFO, FOMC, other): Most appropriate endpoint value (days): DT50 = Page 10 26-27 Jan 2005

11. EXAMPLE 2 - SFO Page 11

12. EXAMPLE 2- SFO Draw the fitted line to the observed data points.Does the fitted line adequately describe the data?Are there obvious over or under predictions?Does the line cross the y-axis near the Day 0 data?Other comments? Draw in the residual points (approximate).Do the residuals have a distinct pattern?Are most of the residual points above or below 0?Are the residual magnitudes large?Other comments? Page 12

13. EXAMPLE 2 - FOMC Page 13

14. EXAMPLE 2- FOMC Draw the fitted line to the observed data points.Does the fitted line adequately describe the data?Are there obvious over or under predictions?Does the line cross the y-axis near the Day 0 data?Other comments? Draw in the residual points (approximate).Do the residuals have a distinct pattern?Are most of the residual points above or below 0?Are the residual magnitudes large?Other comments? Page 14

15. EXAMPLE 2 - DFOP Page 15

16. EXAMPLE 2- DFOP Draw the fitted line to the observed data points.Does the fitted line adequately describe the data?Are there obvious over or under predictions?Does the line cross the y-axis near the Day 0 data?Other comments? Draw in the residual points (approximate).Do the residuals have a distinct pattern?Are most of the residual points above or below 0?Are the residual magnitudes large?Other comments? Page 16

17. FOCUS Kinetics training workshop Conclusions – Example 2 Triggers flowchart Most appropriate kinetic model (SFO, FOMC, other): Most appropriate endpoint values (days): DT50 = DT90 = Modelling flowchart Most appropriate kinetic model (SFO, FOMC, other): Most appropriate endpoint value (days): DT50 = Page 17 26-27 Jan 2005

18. EXAMPLE 3 - SFO Page 18

19. EXAMPLE 3 - SFO Draw the fitted line to the observed data points.Does the fitted line adequately describe the data?Are there obvious over or under predictions?Does the line cross the y-axis near the Day 0 data?Other comments? Draw in the residual points (approximate).Do the residuals have a distinct pattern?Are most of the residual points above or below 0?Are the residual magnitudes large?Other comments? Page 19

20. EXAMPLE 3 - FOMC Page 20

21. EXAMPLE 3 - FOMC Draw the fitted line to the observed data points.Does the fitted line adequately describe the data?Are there obvious over or under predictions?Does the line cross the y-axis near the Day 0 data?Other comments? Draw in the residual points (approximate).Do the residuals have a distinct pattern?Are most of the residual points above or below 0?Are the residual magnitudes large?Other comments? Page 21

22. FOCUS Kinetics training workshop Conclusions – Example 3 Triggers flowchart Most appropriate kinetic model (SFO, FOMC, other): Most appropriate endpoint values (days): DT50 = DT90 = Modelling flowchart Most appropriate kinetic model (SFO, FOMC, other): Most appropriate endpoint value (days): DT50 = Page 22 26-27 Jan 2005