Poly[oxy(methyl-1,2-ethanediyl)], .alpha.-(2-aminomethylethyl)-.omega.-(2-aminomethylethoxy)-

Biodegradation in water and sediment: simulation tests

Link to relevant study record(s)

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

Principles of method if other than guideline:

- Software tool(s) used including version: EAWAG-BBD (last update: January 2016)
- Model(s) used: EAWAG-BBD Pathway Prediction System
- Model description: see field 'Justification for non-standard information', see attached QMRF
- Justification of QSAR prediction: see field 'Justification for type of information', see attached QPRF

GLP compliance:

no

Specific details on test material used for the study:

SMILES codes for calculation: see attached QPRF.

Oxygen conditions:

aerobic

Inoculum or test system:

other: model calculation

Details on source and properties of surface water:

The model makes predictions for chemicals exposed to air, moist soil or water at moderate temperature and pH

Parameter followed for biodegradation estimation:

other: The model predicts formation of metabolites via known microbial biodegradation pathways, and provides a likelihood that this would occur under aerobic conditions.

Details on study design:

For the purpose of this QSAR analysis, only products formed through "Very likely" and "Likely" reactions were included.

Key result

Remarks on result:

other: none of the 18 potential metabolites of the substance 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 the parent compound 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 the substance 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.