Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

Currently viewing:

Administrative data

Link to relevant study record(s)

Description of key information

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'-(methylimino)bispropiononitrile (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.

Assessment

In accordance with column 2 of REACH Annex IX, a study need not be conducted since the substance has a log Kow ≤ 3. The target substance 3,3'-(methylimino)bispropiononitrile (CAS 1555-58-4) has a calculated log Kow of ‑0.94 (BASF SE, 2016, KOWWIN v1.68, see IUCLID CH. 4.7).  

However, in order to assess the bioaccumulation potential of the test 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

In AD

Restraints

BCFBAF v3.01

(EPI Suite v4.11): Arnot-Gobas BCF, upper trophic, incl. biotransformation

0.895

yes

-

 

BCFBAF v3.01

(EPI Suite v4.11): Arnot-Gobas BCF, upper trophic, incl. biotransformation of zero

0.905

yes

-

 

CAESAR v2.1.14

(VEGA v1.1.3)

1.0

no

The result shows some critical aspects:

- only moderately similar compounds with known experimental value in the training set have been found

- some similar molecules found in the training set have experimental values that disagree with the predicted value

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

The following relevant fragments have been found: Tertiary amine (SR 05)

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

1.12

yes

-

BCF Read-Across v1.1.0

(VEGA v1.1.3)

1.26

no

The result may be not reliable because of the following issues:

- only moderately similar compounds with known experimental value in the training set have been found

- accuracy of prediction for similar molecules found in the training set is not optimal

- some similar molecules found in the training set have experimental values that disagree with the predicted value

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

BCF baseline model v.02.09

(OASIS Catalogic v5.11.19): 

incl. mitigating factors

2.344

yes

-

 

Meylan v1.0.3 (VEGA v1.1.3)

3.0

no

The result may be not reliable because of the following issues:

- only moderately similar compounds with known experimental value in the training set have been found

- reliability of logP value used by the model is not adequate

BCFBAF v3.01

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

3.162

yes

-

 

BCF baseline model v.02.09 (OASIS Catalogic v5.11.19): not considering mitigating factors

9.354

yes

-

 

Considering all models applied the estimated BCF values ranges from 0.895 to 9.354 L/kg.

Based on the available information on the log Kow (log Kow = -0.94) and supported by a weight-of-evidence approach from calculated data, it can be concluded that accumulation in organisms is not to be expected.