FOCUS_TOXSWA_1.1.1 Note 4

 

05/December/03: Serious bug  of 24/November/03 in released version of FOCUS_TOXSWA_1.1.1 now completely described (point 3 added) and work-around proposed

                                                                       

 

 

PROBLEM

 

There is a serious problem with TOXSWA runs for
metabolites for Drainage scenarios:

In some cases (not all !)  the metabolite run is performed with incorrect pesticide properties. Please, be aware that this error probably has consequences for the reports and dossiers that you submitted for registration since the release of FOCUS-TOXSWA 1.1.1, i.e. since 13 May 2003.

 

All users are advised to check very carefully all TOXSWA runs for metabolites for Drainage scenarios, notably the *.sum files of each run in which all major input and output (including the pesticide properties) of a performed run have been written.

 

 

The following errors have been encountered:

 

1. Parent with one metabolite:

The metabolite run is done with the pesticide properties of the parent. So, although the runID (_m1) indicates that it is a metabolite run, the run is performed with the pesticide properties of the parent, and the parent properties are listed in the *.txw file and in the *.sum output file.

 

2. Parent dissociating into Metabolite A and Metabolite B:

For both metabolite runs the pesticide properties are identical, i.e. both TOXSWA runs are performed with the properties of one of the two metabolite. E.g. both runs use the properties of metabolite A, or both use metabolite B.

 

3. Parent is transformed into Metabolite C and Metabolite C is transformed into Metabolite D:

The metabolite run of TOXSWA is done with the pesticide properties of Metabolite D instead of Metabolite C.

(Remember that MACRO can only be run for the first metabolite that is formed, i.e. Metabolite C. So, for D scenarios TOXSWA should only be run for Metabolite C.)

 

 

Alterra proposes you the following work-around for the problem described above with FOCUS-TOXSWA_1.1.1.

 


WORK-AROUND

 

Two slightly different work-arounds are proposed:

I. For a parent with one metabolite or a parent transformed into Metabolite C and Metabolite C being transformed into Metabolite D (error 1 and 3)

II  For a parent dissociating into Metabolite A and Metabolite B (error 2)

 

 

Work-around for case I:

 

1. In the TOXSWA-GUI copy the project that was prepared by SWASH

2. Select the copied project and execute all runs.

 

 

Brief clarification:

By copying the project the correct parent-metabolite relations are now retrieved from the database and all runs in the copied project are now correctly set up for the parent and the metabolite.

 

N.B. By copying the project the project has become a non-FOCUS project, i.e. all scenario input data are no longer locked, but could be changed by the user.

 

 

Work-around for case II:

 

1. In the TOXSWA-GUI copy the project that was prepared by SWASH

2. Select the copied project

3. For ALL Drainage scenario runs check or select the correct metabolite by using the pull-down menu (▼ button) located at the righthand bottom behind the Substance box at the TOXSWA Project screen. Respond ‘Yes’ to the question ‘Save the changed information ?’ in the box that pops up after selecting another metabolite.

See Table 1 for the correct relation between runID and metabolite.

4. Execute all runs within the project.

 

 

Clarification:

SWASH prepares 4 or 8 runs for a parent dissociating into Metabolite A and Metabolite B, 4 for each waterbody present at the selected Drainage scenario, e.g 4 for a ditch and 4 for a stream at D2. See the example in Table 1 below and consult the SWASH report of the original project.

TOXSWA will execute all 4 or 8 runs. MACRO however only executes 4 runs for one waterbody, as it makes no difference for MACRO whether the drain pipes flow e.g. into a ditch or into a stream. MACRO can only handle one metabolite in one go and therefore, it has to repeat the same parent run in order to be able to calculate the drainage fluxes for the second metabolite B.

 

Table 1. Example of a correct selection of metabolites for each run.

·         Please note that the sequence of which the runs as listed in the original SWASH report is different from the sequence shown below in the TOXSWA-GUI for the copied project.

·         Mark that the runIDs of the runs in the copied project all start by 1 and not by 0 anymore.

·         Take care that metabolite A receives runID 18 for the m2t file as well as for TOXSWA and Metabolite B runID 19 in both cases !

RunID

m2t file

RunID SWASH

waterbody

scenario

Substance

 

 

 

 

 

00018_m

10018d_m1

ditch

D2

Metabolite A

00018_p

10018d_pa

ditch

D2

Parent

00018_m

10018s_m1

stream

D2

Metabolite A

00018_p

10018s_pa

stream

D2

Parent

00019_m

10019d_m1

ditch

D2

Metabolite B

00019_p

10019d_pa

ditch

D2

Parent

00019_m

10019d_m1

stream

D2

Metabolite B

00019_p

10019d_pa

stream

D2

Parent

 

 

 

Recommended check to be made by the user

 

You are advised to check that the runID.m2t output file of MACRO and the runID.sum output file of TOXSWA mention the same substance name and that in the sum file the correct substance properties are listed, e.g. compare macro00018_m.m2t with 10018d_m1.sum.

 

 

 

How can I verify whether FOCUS_TOXSWA_1.1.1. executed the metabolite runs I did in the past with the correct pesticide properties ?

 

Check in the txw input file and sum output file of TOXSWA whether the correct pesticide properties (only molar mass is already sufficient) of the intended metabolite is mentioned.

 

1 See the txw file: section 5 (Substance properties):

*------------------------------------------------------------------------------

*

*   Section 5: Substance properties

*------------------------------------------------------------------------------

*

  suname = 'Met_1'

  mamol = 200.0                  ! unit: g/mol

 

 

2 sum file: see the first page:

 

Main physico-chemical properties for substance : Met_1

 =======================================================

 

 Molar mass (g.mol-1)           :    200.0