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Environmental fate & pathways

Biodegradation in water and sediment: simulation tests

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Administrative data

Endpoint:
biodegradation in water: sediment simulation testing
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
June 2019
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
CRAFT Chemical Reactivity and Fate Tool

2. MODEL (incl. version number)
version 1.0

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
see attached report

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
see attached report


5. APPLICABILITY DOMAIN
see attached report
- Other considerations (as appropriate): All of the metabolites were in the application domain of the EPISUITE models KOWWIN, BIOWIN and ECOSAR

6. ADEQUACY OF THE RESULT
see attached report

Data source

Reference
Reference Type:
other: QSAR model
Title:
DEGRADATION PRODUCTS FOR COMPONENTS OF UVCB JEFFAMINE T403
Author:
Arcadis
Year:
2019
Report Date:
2019

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other:
Version / remarks:
REACH guidance on QSARs R.6
Principles of method if other than guideline:
QSAR predictions

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
liquid
Details on test material:
Details described in study specific records
Specific details on test material used for the study:
SMILES: see report in attached justification

Study design

Oxygen conditions:
aerobic
Inoculum or test system:
other: model calculation

Results and discussion

% Degradation
Key result
Remarks on result:
other: not readily biodegradable based on QSAR prediction
Transformation products:
not specified

Applicant's summary and conclusion

Validity criteria fulfilled:
yes
Conclusions:
Metabolites representing crucial steps in the transformation pathways (key metabolites) of Jeffcat DPA were identified by use of QSAR.
The CRAFT model identified 18 degradation products for Jeffcat DPA. The biodegradability of each of these metabolites was predicted using the EPI Suite model. Four out of the 18 metabolites were predicted to be not readily biodegradable and therefore potentially persistent or very persistent. Details on the predicted degradation products can be found in the attached justification.