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Diss Factsheets

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Administrative data

Link to relevant study record(s)

Description of key information

Significant accumulation in organisms is not to be expected.

Key value for chemical safety assessment

Additional information

QSAR-disclaimer

In Article 13 of Regulation (EC) No 1907/2006, it is laid down that information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI (of the same Regulation) are met. Furthermore according to Article 25 of the same Regulation testing on vertebrate animals shall be undertaken only as a last resort.

According to Annex XI of Regulation (EC) No 1907/2006 (Q)SAR results can be used if (1) the scientific validity of the (Q)SAR model has been established, (2) the substance falls within the applicability domain of the (Q)SAR model, (3) the results are adequate for the purpose of classification and labeling and/or risk assessment and (4) adequate and reliable documentation of the applied method is provided.

For the assessment of 3,3'-oxybis(ethyleneoxy)bis(propylamine) (CAS 4246 -51 -9) (Q)SAR results were used for aquatic bioaccumulation. The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled and therefore the endpoint(s) sufficiently covered and suitable for risk assessment.

Therefore, and for reasons of animal welfare, further experimental studies on aquatic bioaccumulation are not provided.

Parent compound:

No studies are available for the bioaccumulation assessment of the substance. According to Regulation (EC) 1907 (2006) Annex IX, Section 9.3.2, Column 2, a study on bioaccumulation does not need to be conducted as the substance has a low potential for bioaccumulation. The substance has an experimentally determined log Kow of -1.25 (at 25 °C, pH 11.1, BASF AG, 1989, see IUCLID Ch. 4.7). Regarding these values, accumulation of the test substance in organisms is not to be expected. Therefore, and for reasons of animal welfare, a study on bioaccumulation is not provided.

However, in order to assess the bioaccumulation potential of the substance, the BCF was calculated with several estimation models. The table below lists the applied (Q)SAR models, the estimated BCF values and basic information on the applicability domain (AD). Detailed information on the model’s results and the AD are given in the endpoint study records of IUCLID Chapter 5.3.1. The selected models comply with the OECD principles for (Q)SAR models.

 

Summary of relevant information on aquatic bioaccumulation: Predicted BCF values for applied QSAR models (AD = Applicability Domain)

Model

BCF [L/kg]

In AD

Restraints

US EPA T.E.S.T. v4.2.1: Bioaccumulation: Consensus method

0.75

yes

Based on the mean absolute errors of the models the confidence in the predicted results is low.

BCF base-line model v03.10 (OASIS Catalogic v5.13.1.156): incl. mitigating factors

2.51

yes

-

BCFBAF v3.01 (EPI Suite v4.11): Meylan et al. (1997/1999)

3.16

yes

-

BCF base-line model v03.10 OASIS Catalogic v5.13.1.156): not considering mitigating factors

9.27

yes

-

Considering all applied models the estimated BCF values range from 0.75 to 9.27 L/kg.

Predicted metabolites:

Metabolites (n = 30) from the degradation of 3,3'-oxybis(ethyleneoxy)bis(propylamine) (CAS 4246 -51 -9) were predicted using the QSAR model Catalogic 301C v11.15. The metabolites are identified by their SMILES code. The table below also lists the estimated quantity of appearance from the degradation as well as the log Kow and the biodegradability (BOD prediction). The metabolites with a quantity of > 0.001 mol/mol parent are regarded to be relevant for the environmental assessment. It was attempted to identify the relevant metabolites either via the QSAR Toolbox and/or the advanced search option for substances on the ECHA website. In case a name and/or CAS number was assigned, the PBT/vPvB status according to the ECHA website was checked.

Based on the available information, it can be concluded that all metabolites have a log Kow < 3. Six of the 30 metabolites have a predicted quantity of > 0.001 mol/mol parent and are regarded as relevant for further assessment. All of these relevant metabolites are readily biodegradable (< 60% after 28 days, based on BOD). In addition, all of these 6 metabolites have a log Kow < 3; therefore, a significant bioaccumulation potential is not expected. It can be concluded that these substances are not PBT/vPvB substances.

Their toxicity (T) was not further assessed as no critical combination of potential P/vP (= not readily biodegradable) and potential B/vB (log Kow > 3) properties was observed.

 

Table: QSAR prediction for CAS-#4246-51-9 using CATALOGIC 301C v11.15 – July 2018 (OASIS CATALOGIC v5.13.1.156; metabolites with a quantity > 0.001 mol/mol parent after 28 d are highlighted by grey background and bold type; metabolite no: according to (Q)SAR model Catalogic v11.15 – July 2018 (OASIS CATALOGIC v5.13.1.156))

#

Metabolite
No

SMILES

Substance name (CAS)

Quantity
(mol/mol parent)

LogKow

BOD prediction (% after 28 d)

PBT-Assessment
(ECHA (disseminated substances)

Parent

1

NCCCOCCOCCOCCCN

3,3'-oxybis(ethyleneoxy)bis(propylamine) (CAS 4246-51-9)

0.0000

-1.25

70

not PBT / vPvB

1

2

NCCCOCCOCCOC(O)CCN

not identified

3.809E-06

-3.0

76

no results found

2

18

NCCCOCCOC(O)COCCCN

not identified

3.809E-06

-3.0

82

no results found

3

20

NCCCOCCOCCOCCC=O

not identified

0.0000

-1.5

64

no results found

4

13

NCCC=O

3-Aminopropionaldehyde (CAS 352-92-1)

1.521E-05

-1.1

68

no results found

5

6

NCCCOCC=O

not identified

1.222E-05

-1.4

82

no results found

6

3

NCCCOCCOCCO

2-[2-(3-aminopropoxy)ethoxy]ethanol (CAS 112-33-4)

4.213E-06

-1.7

80

not PBT / vPvB

7

19

NCCCOCCO

2-(3-Aminopropoxy)ethanol (CAS 99513-01-6)

4.213E-06

-1.4

82

no results found

8

21

NCCCOCCOCCOCCC(O)=O

not identified

0.0764

-4.4

63

no results found

9

14

NCCC(O)=O

β-alanine (CAS 107-95-9)

5.708E-01

-4.1

62

not PBT / vPvB

10

7

NCCCOCC(O)=O

(3-Aminopropoxy)acetic acid (CAS 61108-70-1)

0.1221

-4.4

80

no results found

11

4

NCCCOCCOCC=O

not identified

4.213E-06

-1.7

80

no results found

12

22

CCOCCOCCOCCCN

3-[2-(2-Ethoxyethoxy)ethoxy]-1-propanamin (CAS 26383-45-9)

1.618E-13

-0.5

79

no results found

13

8

OCC(O)=O

Glycollic acid (CAS 79-14-1)

0.0000

-1.1

100

not PBT / vPvB

14

15

OC(=O)CC=O

Malonic semialdehyde (CAS 926-61-4)

9.503E-06

-0.9

100

no results found

15

5

NCCCOCCOCC(O)=O

not identified

4.212E-02

-4.6

79

no results found

16

23

CCOCCOCCOC(O)CCN

not identified

0.0000

-2.0

80

no results found

17

31

CCOCCOC(O)COCCCN

not identified

0.0000

-2.0

86

no results found

18

33

CCOCC(O)OCCOCCCN

not identified

4.045E-07

-2.0

86

no results found

19

34

CC(O)OCCOCCOCCCN

not identified

0.0000

-2.0

85

no results found

20

9

OC(=O)C=O

Glyoxylic acid (CAS 298-12-4)

1.621E-05

-1.4

100

not PBT / vPvB

21

16

OC(=O)CC(O)=O

Malonic acid (141-82-2)

0.0000

-1.2

100

not PBT / vPvB

22

29

CC=O

Acetaldehyde (CAS 75-07-0)

1.460E-06

-0.2

100

not PBT / vPvB

23

27

CCOCC=O

2-Ethoxyacetaldehyde (CAS 22056-82-2)

1.173E-06

-0.4

92

no results found

24

24

CCOCCOCCO

2-(2-ethoxyethoxy)ethanol (CAS 111-90-0)

4.045E-07

-0.7

86

not PBT / vPvB

25

32

CCOCCO

2-ethoxyethanol (CAS 110-80-5)

4.045E-07

-0.4

92

not PBT / vPvB

26

10

OC(=O)C(O)=O

Oxalic acid (CAS 144-62-7)

1.621E-05

-1.7

100

not PBT / vPvB

27

30

CC(O)=O

Acetic acid (CAS 64-19-7)

0.0000

0.1

100

not PBT / vPvB

28

28

CCOCC(O)=O

Ethoxyacetic acid (CAS 627-03-2)

1.173E-02

-0.2

90

no results found

29

25

CCOCCOCC=O

2-(2-Aminoethoxy)ethanol (CAS 929-37-3)

4.045E-07

-0.7

86

no results found

30

26

CCOCCOCC(O)=O

2-(2-ethoxyethoxy)acetic acid (CAS 7743-94-4)

4.043E-03

-0.5

85

no results found

(metabolites which are predicted at quantity >0.001 after 28 d are highlighted in grey and written in bold letters)

(metabolite no: according to (Q)SAR model CATALOGIC 301C v11.15 – July 2018 (OASIS CATALOGIC v5.13.1.156))

Conclusion:

Based on the available information on the log Kow (log Kow <3) and supported by a weight-of-evidence approach from calculated data, it can be concluded that 3,3'-oxybis(ethyleneoxy)bis(propylamine) and its metabolites are not expected to exhibit a significant bioaccumulation potential.