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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

In accordance with column 2 of REACH Annex IX, the study does not need to be conducted sincethe measured log Kow of N3/N4 amine mix is -1.44 (pH 12.23°C; see IUCLID Chapter 4.7). Thus the bioaccumulation potential of N3/N4 -amine mix is expected to be low.

However, in order to assess the bioaccumulation potential of N3/N4-amine, BCF values were estimated for the four major constituents of the mixture using several (Q)SAR 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 for the major constituents of N3/N4-amine: Predicted BCF values for applied QSAR models sorted by BCF: (AD = Applicability Domain)

Component

Model

BCF

In AD

Restraints

CAS# 13531-52-7

T.E.S.T. v4.1

0.83

yes

-

BCFBAF v3.01 (EPI Suite v4.11):

Arnot-Gobas BCF, upper trophic, incl. biotransformation

0.90 

no 

The substance appreciably ionizes at physiological relevant pH. 

BCFBAF v3.01 (EPI Suite v4.11):

Arnot-Gobas BCF, upper trophic, incl. biotransformation of zero

0.90 

 no

The substance appreciably ionizes at physiological relevant pH. 

CAESAR v2.1.14 (VEGA)

1

yes

-

KNN/Read Across v1.1.0 (VEGA)

1.3

yes

-

BCF baseline model v02.09

(OASIS Catalogic v5.11.17): incl. mitigating factors

2.3

yes

-

Meylan v1.0.3 (VEGA)

3

no

- The reliability of logP is not adequate

- logP is outside the defined range

BCFBAF v3.01 (EPI Suite v4.11):

Meylan et al. 1997/1999

3.2 

yes 

BCF baseline model v02.09

(OASIS Catalogic v5.11.17): not considering mitigating factors

26.8

yes

-

CAS# 10563-26-5

T.E.S.T. v4.1

0.4

yes

-

BCFBAF v3.01 (EPI Suite v4.11):

Arnot-Gobas BCF, upper trophic, incl. biotransformation

 0.90

 no

The substance appreciably ionizes at physiological relevant pH. 

BCFBAF v3.01 (EPI Suite v4.11):

Arnot-Gobas BCF, upper trophic, incl. biotransformation of zero

0.90 

 no

The substance appreciably ionizes at physiological relevant pH. 

CAESAR v2.1.14 (VEGA)

1

no

- Only moderately similar compounds have been found

KNN/Read Across v1.1.0 (VEGA)

2.2

no

- The accuracy of prediction for similar molecules is not optimal

- some similar molecules have experimental values that disagree with the predicted value

- the maximum error in prediction of similar molecules a high value, considering the experimental variability

BCF baseline model v02.09

(OASIS Catalogic v5.11.17): incl. mitigating factors

2.3

yes

-

Meylan v1.0.3 (VEGA)

3

no

-only moderately similar compounds have been found

- the maximum error in prediction of similar molecules has a moderate value, considering experimental variability

- reliability of logP value is not adequate

- logP is outside the defined range

BCFBAF v3.01 (EPI Suite v4.11):

Meylan et al. 1997/1999

 3.2

 Yes

 -

BCF baseline model v02.09

(OASIS Catalogic v5.11.17): not considering mitigating factors

9.23

yes

-

CAS# 58214-71-4

T.E.S.T. v4.1

0.21

yes

the confidence in the predicted results is low

BCFBAF v3.01 (EPI Suite v4.11):

Arnot-Gobas BCF, upper trophic, incl. biotransformation

 0.89

no 

The substance appreciably ionizes at physiological relevant pH. 

BCFBAF v3.01 (EPI Suite v4.11):

Arnot-Gobas BCF, upper trophic, incl. biotransformation of zero

 0.89

no 

The substance appreciably ionizes at physiological relevant pH. 

CAESAR v2.1.14 (VEGA)

1

no

no similar compounds with known experimental value in the training set have been found

BCF baseline model v02.09

(OASIS Catalogic v5.11.17): incl. mitigating factors

2.3

yes

-

Meylan v1.0.3 (VEGA)

3

no

- no similar compounds with known experimental value in the training set have been found

- the maximum error in prediction of similar molecules has a moderate value,

considering the experimental variability

- reliability of logP value is not optimal

- LogP of this compound is outside the defined range

BCFBAF v3.01

(EPI Suite v4.11):

Meylan et al. 1997/1999

 3.2

yes 

KNN/Read Across v1.1.0 (VEGA)

4.4

no

- only moderately similar compounds have been found

- accuracy of prediction for similar molecules is not optimal

- some similar have experimental values that disagree with the predicted value

- the maximum error in prediction of similar molecules has a high value,

considering the experimental variability

BCF baseline model v02.09

(OASIS Catalogic v5.11.17): not considering mitigating factors

9.2

yes

-

CAS#107-15-3

T.E.S.T. v4.1

0.64

yes

-

BCFBAF v3.01 (EPI Suite v4.11):

Arnot-Gobas BCF, upper trophic, incl. biotransformation

0.89 

no 

The substance appreciably ionizes at physiological relevant pH. 

BCFBAF v3.01 (EPI Suite v4.11):

Arnot-Gobas BCF, upper trophic, incl. biotransformation of zero

0.89

no 

The substance appreciably ionizes at physiological relevant pH. 

KNN/Read Across v1.1.0 (VEGA)

1.4

yes

-

CAESAR v2.1.14 (VEGA)

2

no

- only moderately similar compounds with known experimental have been found

- 1 descriptor for this compound has values outside the descriptor range

BCF baseline model v02.09

(OASIS Catalogic v5.11.17): incl. mitigating factors

2.4

yes

-

Meylan v1.0.3 (VEGA)

3

no

- only moderately similar compounds with known experimental have been found

- Molecular Weight of this compound is outside the defined range

BCFBAF v3.01 (EPI Suite v4.11):

Meylan et al. 1997/1999

 3.2

no 

- The molecular weight of the substance is outside the range of the  model's training set

BCF baseline model v02.09

(OASIS Catalogic v5.11.17): not considering mitigating factors

9.2

yes

-

 

Considering all estimation models applied the estimated BCF values of the four major components range from 0.21 to 26.8 L/kg. Therefore it can be concluded that significant accumulation in organisms is not to be expected for any of the major constituents of N3/N4 amine.

In addition, experimental data are available for the structurally similar substance trientine (CAS 112-24-3). The BCF was determined to be < 5 in a study following OECD 305C using Cyprinus carpio as test species (NITE, 1982).

 

Conclusion:

Based on the measured log Kow for N3/N4 amine (log Kow = -1.44; at pH 12 and 23°C; see IUCLID Chapter 4.7) and supported by a weight-of-evidence approach from experimental and calculated data, it can be concluded that significant accumulation in organisms is not to be expected.

 

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 the mixture N3/N4 -amine (CAS# 68909 -99 -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.