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Environmental fate & pathways

Biodegradation in water and sediment: simulation tests

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Reference
Endpoint:
biodegradation in water: simulation testing on ultimate degradation in surface water
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
November 2020
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
Guideline:
other: REACH guidance on QSARs R.6
Specific details on test material used for the study:
SMILES codes for calculation: see report D230_QSAR_23112020.docx in attached justification
Oxygen conditions:
aerobic
Inoculum or test system:
other: model calculation
Key result
Remarks on result:
other: none of the potential metabolites of D230 predicted by the EAWAG-BBD Pathway Prediction System model were predicted to be readily biodegradable by the EPI Suite model.
Transformation products:
no
Validity criteria fulfilled:
yes
Conclusions:
The relevant degradation products of D230 were identified by means of the EAWAG-BBD Pathway Prediction System model. The biodegradability of each of these degradation products was predicted using the EPI Suite model. All of the identified degradation products were predicted to be not readily biodegradable.
Executive summary:

A QSAR exercise was completed to for the endpoint coverage. Given the complex, partly unknown and variable composition of the parent compound D230 (CAS9046-10-0), accurate assessment and experimental testing of all individual UVCB constituents is challenging. A QSAR exercise was performed aiming to identify the potential biodegradation pathway each “representative” component of UVCB D230 could follow. Once these potential pathways were constructed, the intermediates and end products were assessed for their P (B and T) properties in view of the PBT/vPvB assessment. For this supporting QSAR exercise, freely available tools and software were used (i.e. the EAWAG-BBD Pathway Prediction System model and a number of models available in EPISuite).

Description of key information

A QSAR exercise was completed to for the endpoint coverage. Given the complex, partly unknown and variable composition of the parent compound D230 (CAS9046-10-0), accurate assessment and experimental testing of all individual UVCB constituents is challenging. A QSAR exercise was performed aiming to identify the potential biodegradation pathway each “representative” component of UVCB D230 could follow. Once these potential pathways were constructed, the intermediates and end products were assessed for their P (B and T) properties in view of the PBT/vPvB assessment.


 


The relevant degradation products of D230 were identified by means of the EAWAG-BBD Pathway Prediction System model. The biodegradability of each of these degradation products was predicted using the EPI Suite model. All of the identified degradation products were predicted to be not readily biodegradable.

Key value for chemical safety assessment

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