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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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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 -dimethylaminopropiononitrile (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, the study does not need to be conducted since the substance has a log Kow ≤ 3. The substance 3 -dimethylaminopropiononitrile (CAS 1738 -25 -6) has an experimental determined log Kow of -0.45 (@25°C, pH 9.0 -9.2, report no. 125378/01, BASF AG 1988).  

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 of zero

0.931

 no

As the substance ionizes at physiologically relevant pH, the estimation may be less accurate.

BCF Read-Across v1.1.0(VEGA v1.1.3)

1.17

yes

-

US EPA T.E.S.T. v4.1:

Bioaccumulation: Consensus method

1.54

yes

-

CAESAR v2.1.14(VEGA v1.1.3)

2

unclear

Substance could be out of the AD:

- only moderately similar compounds have been found

- experimental values of some similar molecules disagree with the

predicted value

- the maximum error in prediction of similar molecules with moderate value

BCF baseline model v02.08(OASIS Catalogic v5.11.19): incl.mitigating factors

2.34

yes

-

Meylan v1.0.3 (VEGA v1.1.3)

3

no

- only moderately similar compounds with known experimental value

in the training set

- 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 v02.08(OASIS Catalogic v5.11.19):not considering mitigating factors

9.62

yes

-

Considering all models applied the estimated BCF values range from 0.931 to 9.62 L/kg. Based on the available information on the log Kow (log Kow = -0.45; BASF AG, 1988; report no. 125378/01) and supported by a weight-of-evidence approach from calculated data, it can be concluded that accumulation in organisms is not to be expected.

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