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

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26-27 Jan 2005 Page 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

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26-27 Jan 2005 Page 3 FOCUS Kinetics training workshop In the interest of time, we will not iteratively modify the fitting routines (e.g. excluding outliers, constraining M O, weighting). Also assume that there are no experimental artifacts (e.g. microbial die off). 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.

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

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Page 5 Modelling flowchart FOCUS Kinetics training workshop

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Page 6 Time (days) Obs. (% AR) Calc. (% AR) 0 0 2 2 7 7 14 14 21 21 29 29 45 45 64 64 89 89 119 119 96.7 105.0 83.3 97.5 81.9 87.2 46.3 43.1 35.2 36.5 24.5 19.7 9.8 9.3 4.1 3.0 1.1 1.6 0.3 0.2 EXAMPLE 1 - SFO ParameterOptimized value Standard error Different than 0 by t-test? M0 k Not required EndpointValue (days) DT 50 DT 90 Fitting statisticValue (%) 2 error (%)

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Page 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?

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Page 8 Time (days) Obs. (% AR) Calc. (% AR) 0 0 2 2 7 7 14 14 21 21 29 29 45 45 64 64 89 89 119 119 96.7 105.0 83.3 97.5 81.9 87.2 46.3 43.1 35.2 36.5 24.5 19.7 9.8 9.3 4.1 3.0 1.1 1.6 0.3 0.2 EXAMPLE 1 - FOMC ParameterOptimized value Standard error Different than 0 by t-test? M0 alpha beta Not required Not required Not required EndpointValue (days) DT 50 DT 90 Fitting statisticValue (%) 2 error (%)

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Page 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?

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26-27 Jan 2005 Page 10 FOCUS Kinetics training workshop Conclusions – Example 1 Triggers flowchart Most appropriate kinetic model (SFO, FOMC, other): Most appropriate endpoint values (days): DT 50 = DT 90 = Modelling flowchart Most appropriate kinetic model (SFO, FOMC, other): Most appropriate endpoint value (days): DT 50 =

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Page 11 Time (days) Obs. (% AR) Calc. (% AR) 0 0 1 1 3 3 7 7 14 14 28 28 42 42 61 61 91 91 118 118 96.7 102.5 71.2 78.6 51.0 69.4 42.7 41.5 28.5 22.4 18.6 14.3 10.3 8.4 6.3 5.6 6.0 2.8 2.9 3.0 EXAMPLE 2 - SFO ParameterOptimized value Standard error Different than 0 by t-test? M0 k Not required EndpointValue (days) DT 50 DT 90 Fitting statisticValue (%) 2 error (%)

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Page 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?

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Page 13 Time (days) Obs. (% AR) Calc. (% AR) 0 0 1 1 3 3 7 7 14 14 28 28 42 42 61 61 91 91 118 118 96.7 102.5 71.2 78.6 51.0 69.4 42.7 41.5 28.5 22.4 18.6 14.3 10.3 8.4 6.3 5.6 6.0 2.8 2.9 3.0 EXAMPLE 2 - FOMC ParameterOptimized value Standard error Different than 0 by t-test? M0 alpha beta Not required Not required Not required EndpointValue (days) DT 50 DT 90 Fitting statisticValue (%) 2 error (%)

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Page 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?

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Page 15 Time (days) Obs. (% AR) Calc. (% AR) 0 0 1 1 3 3 7 7 14 14 28 28 42 42 61 61 91 91 118 118 96.7 102.5 71.2 78.6 51.0 69.4 42.7 41.5 28.5 22.4 18.6 14.3 10.3 8.4 6.3 5.6 6.0 2.8 2.9 3.0 EXAMPLE 2 - DFOP ParameterOptimized value Standard error Different than 0 by t-test? M0 g k1 k2Not required EndpointValue (days) DT 50 DT 90 DT 50 fast phase DT 50 slow phase Fitting statisticValue (%) 2 error (%)

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Page 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?

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26-27 Jan 2005 Page 17 FOCUS Kinetics training workshop Conclusions – Example 2 Triggers flowchart Most appropriate kinetic model (SFO, FOMC, other): Most appropriate endpoint values (days): DT 50 = DT 90 = Modelling flowchart Most appropriate kinetic model (SFO, FOMC, other): Most appropriate endpoint value (days): DT 50 =

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Page 18 Time (days) Obs. (% AR) Calc. (% AR) 0 7 14 28 56 84 112 292 380 91.5 64.1 53.6 68.8 25.6 14.0 18.6 1.2 0.04 EXAMPLE 3 - SFO ParameterOptimized value Standard error Different than 0 by t-test? M0 k Not required EndpointValue (days) DT 50 DT 90 Fitting statisticValue (%) 2 error (%)

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Page 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?

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Page 20 Time (days) Obs. (% AR) Calc. (%AR) 0 7 14 28 56 84 112 292 380 91.5 64.1 53.6 68.8 25.6 14.0 18.6 1.2 0.04 EXAMPLE 3 - FOMC ParameterOptimized value Standard error Different than 0 by t-test? M0 alpha beta Not required Not required Not required EndpointValue (days) DT 50 DT 90 Fitting statisticValue (%) 2 error (%)

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Page 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?

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26-27 Jan 2005 Page 22 FOCUS Kinetics training workshop Conclusions – Example 3 Triggers flowchart Most appropriate kinetic model (SFO, FOMC, other): Most appropriate endpoint values (days): DT 50 = DT 90 = Modelling flowchart Most appropriate kinetic model (SFO, FOMC, other): Most appropriate endpoint value (days): DT 50 =

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