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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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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 diethanolamine(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 need not be conducted since the substance has a log Kow ≤ 3. The target substance diethanolamine (CAS 111-42-2) has a log Kow of ‑2.46 (measured; SASOL, 2009; report no.: 06480900035).  

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 sorted by BCF (AD = Applicability Domain)

Model

BCF

In AD

Restraints

US EPA T.E.S.T. v4.1: Bioaccumulation: Consensus method

0.65

yes

-

BCF Read-Across v1.1.0

(VEGA v1.1.1)

0.87

no

-

BCFBAF v3.01

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

0.89

no

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

BCFBAF v3.01

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

0.89

no

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

BCF baseline modelv.02.07

(OASIS Catalogic v5.11.13): 

incl.mitigatingfactors

2.3

yes

-

Meylan v1.0.3 (VEGA v1.1.1)

3

no

-

BCFBAF v3.01

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

3.2

yes

-

CAESAR v2.1.14

(VEGA v1.1.1)

4

yes

-

BCF baseline model v.02.07(OASIS Catalogic v5.11.13): not considering mitigating factors

9.2

yes

-

 

Conclusion: 

Based on the available information on the log Kow (log Kow = -2.46) and supported by a weight-of-evidence approach from calculated data, it can be concluded that accumulation in organisms is not to be expected.