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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 2-aminoethyldiisopropylamine (CAS 121 -05 -1) (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 2-aminoethyldiisopropylamine (CAS 121 -05 -1) is under environmental conditions mainly present in its charged, cationic form. The experimental determined log Kow for the charged molecule is -0.64 at 25 °C, pH 7.2; for the uncharged molecule at pH 10.6 the log Kow is 1.07 (BASF, report no. 93P11293, 1993). In accordance with column 2 of Annex IX, the study does not need to be conducted if the 1-octanol/water partition coefficient is <3. Due to the low log Kow, accumulation in organisms is not expected. Thus, and for reasons of animal welfare, no study on bioaccumulation in fish is performed.

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)

Source

BCF

In AD

Remarks

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

Arnot-Gobas: upper trophic level,

incl. biotransformation

0.90

no

The substance appreciably ionizes at physiologically relevant pH, the estimate may be less accurate.

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

Arnot-Gobas: upper trophic level,

without biotransformation

0.92

no

The substance appreciably ionizes at physiologically relevant pH, the estimate may be less accurate.

KNN/Read-Across v1.0.3

(VEGA v1.1.3)

1.66

yes

-

US EPA T.E.S.T. v4.2.1:

bioaccumulation

2.67

yes

Confidence in result is high.

CAESAR v2.1.14 (VEGA v1.1.3)

3

no

Only moderately similar compounds with known experimental value in the training set

Meylan v1.0.3 (VEGA v1.1.3)

3

no

Only moderately similar compounds with known experimental value in the training set

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

3.2

yes

-

BCF baseline model v02.09

(OASIS Catalogic v5.11.19):

incl. mitigating factors

7.41

no

Applicability domain: 100% parametric; 100% mechanistic; 70% structural

BCF baseline model v02.09

 (OASIS Catalogic v5.11.19):

without mitigating factors

15.4

no

Applicability domain: 100% parametric; 100% mechanistic; 70% structural

 

Based on the available information on the log Kow (log Kow = 1.07 at pH 10.6; log Kow = -0.64 at pH 7.2) and supported by a weight-of-evidence approach from calculated data, it can be concluded that significant accumulation in organisms is not to be expected.