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

Bioaccumulation: aquatic / sediment

Some information in this page has been claimed confidential.

Administrative data

Endpoint:

bioaccumulation in aquatic species: fish

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Cross-reference

Cross-reference 1

Reason / purpose for cross-reference:

other: EAWAG-BBD PPS prediction of the biodegradation products of the registered substance (CAS 9046-10-0) used in this QSAR analysis to estimate the biodegradation potential.

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).

Cross-reference 2

Reason / purpose for cross-reference:

other: KOWWIN v1.68 prediction of log Kow of the compounds used in this QSAR analysis as input to estimate the bioconcentration factor in fish..

Reference

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

April 2021

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

Reason / purpose for cross-reference:

other: EAWAG-BBD PPS prediction of the biodegradation products of the registered substance (CAS 9046-10-0) are used in this QSAR analysis to estimate the biodegradation potential.

Principles of method if other than guideline:

Estimation of the octanol-water partition coefficient (Log) Kow using KOWWIN v1.68.

GLP compliance:

no

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

Log Kow estimation were made for 8 constituents as well as for the 18 biodegradation products predicted by the EAWAG-BBD PPS.

The table below lists all Log Kow values predicted by KOWWIN v1.68.

 

Name	KOWWIN v1.68 predicted Log Kow
Tripropylene glycol diamine	-0.9144
Tetrapropylene glycol diamine	-0.7712
Pentapropylene glycol diamine	-0.628
Hexapropylene glycol diamine	-0.4848
Heptapropylene glycol diamine	-0.3416
Tripropylene glycol monoamine	-0.9082
Tetrapropylene glycol monoamine	-0.765
Pentapropylene glycol monoamine	-0.6218
1-{[1-(2-aminopropoxy)propan-2-yl]oxy}propan-2-one	-0.9196
1-[2-(2-aminopropoxy)propoxy]propan-2-one	-0.9196
1-{[1-(2-oxopropoxy)propan-2-yl]oxy}propan-2-one	-0.9248
1-[2-(2-hydroxypropoxy)propoxy]propan-2-one	-0.9134
1-{2-[2-(2-aminopropoxy)propoxy]propoxy}propan-2-one	-0.7764
1-[(1-{[1-(2-aminopropoxy)propan-2-yl]oxy}propan-2-yl)oxy]propan-2-one	-0.7764
1-[(1-{[1-(2-oxopropoxy)propan-2-yl]oxy}propan-2-yl)oxy]propan-2-one	-0.7816
1-{2-[2-(2-hydroxypropoxy)propoxy]propoxy}propan-2-one	-0.7702
15-amino-6,9,12-trimethyl-4,7,10,13-tetraoxahexadecan-2-one	-0.6332
15-amino-5,8,11-trimethyl-4,7,10,13-tetraoxahexadecan-2-one	-0.6332
5,8,11-trimethyl-4,7,10,13-tetraoxahexadecane-2,15-dione	-0.6384
15-hydroxy-6,9,12-trimethyl-4,7,10,13-tetraoxahexadecan-2-one	-0.627
18-amino-6,9,12,15-tetramethyl-4,7,10,13,16-pentaoxanonadecan-2-one	-0.49
18-amino-5,8,11,14-tetramethyl-4,7,10,13,16-pentaoxanonadecan-2-one	-0.49
5,8,11,14-tetramethyl-4,7,10,13,16-pentaoxanonadecane-2,18-dione	-0.4952
21-amino-6,9,12,15,18-pentamethyl-4,7,10,13,16,19-hexaoxadocosan-2-one	-0.3468
21-amino-5,8,11,14,17-pentamethyl-4,7,10,13,16,19-hexaoxadocosan-2-one	-0.3468
5,8,11,14,17-pentamethyl-4,7,10,13,16,19-hexaoxadocosane-2,21-dione	-0.352

Conclusions:

The Log Kow values predicted for the compounds with KOWWIN v1.68 can all be considered very reliable. All predicted values were very low, with a maximum value of -0.34. Given the high reliability of the estimations, the substances can be considered not to fulfill the B criterion based on a Log Kow << 4.5.

Materials and methods

Principles of method if other than guideline:

Estimation of the bioconcentration factor in fish using BCFBAF v3.01, using Model 1 - Bioconcentration factor (BCF): calculates a generic BCF for fish based on a linear regression model.

GLP compliance:

no

Test material

Specific details on test material used for the study:

The QSAR analysis was performed on 8 constituents of the substance.

Test organisms

Details on test organisms:

BCF calculations in BCFBAF v3.01 are made for freshwater fish.

Results and discussion

Bioaccumulation factor

Value:

3.16 L/kg

Basis:

whole body w.w.

Calculation basis:

other: QSAR estimation

Remarks on result:

other: This value was estimated by the BCFBAF v3.01 sub-model Bioconcentration (BCF), which predicts a constant BCF below a log Kow of 1. All compounds had a calculated BCF of 3.16 L/kg when using this model, which is the maximum BCF obtained with BCFBAF v3.01.

Any other information on results incl. tables

The table below lists the estimated BCF values obtained with the BCFBAF v3.01 sub-model Bioconcentration (BCF). These values represent the most conservative values obtained with the BCFBAF v3.01 model. More detailed results are available in the QPRF document and associated files. 

 

Substance name	BCFBAF v3.01 regression BCF (L/kg)
Tripropylene glycol diamine	3.16
Tetrapropylene glycol diamine	3.16
Pentapropylene glycol diamine	3.16
Hexapropylene glycol diamine	3.16
Heptapropylene glycol diamine	3.16
Tripropylene glycol monoamine	3.16
Tetrapropylene glycol monoamine	3.16
Pentapropylene glycol monoamine	3.16

Applicant's summary and conclusion

Conclusions:

The QSAR analysis on 8 constituents of the substance, indicated for each a very low potential for bioaccumulation.