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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 1-(Dimethylamino)-2-propanol (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

The partition coefficient octanol/water of 1 -(dimethylamino)-propan-2 -ol was measured to be -0.12 (23 °C, pH 10.9; BASF SE, 2013; report no. 11L00464). In accordance with column 2 of REACH Annex IX, the study need not be conducted since the substance has a log Kow less or equal than 3.

To support the low bioaccumulation potential of the substance, the BCF was estimated using a variety of models (BASF SE, 2016). Only log BCF values were considered where the applicability/estimation domain was met (see table below).

Summary of relevant information on aquatic bioaccumulation: Predicted BCF values for applied QSAR models (AD = Applicability Domain)

Model

 

BCF [L/kg] 

In AD 

Restraints

BCF Read-Across v1.1.0

(VEGA v1.1.3)

0.12

Yes

 

BCFBAF v3.01

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

0.912

No

not within the AD, due to the substance's property to appreciably ionize at physiological pH

BCFBAF v3.01

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

0.974

No

not within the AD, due to the substance's property to appreciably ionize at physiological pH

CAESAR v2.1.14

(VEGA v1.1.3)

1.0

No

According to the model’s global AD index the substance could be outside the applicability domain. The result shows some critical aspects:

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

- the following relevant fragments have been found: Tertiary amine (SR 05); OH group (PG 06)

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

2.02

Yes

 

BCF baseline model v.02.09

(OASIS Catalogic v5.11.19): 

incl. mitigating factors

2.34

Yes

 

Meylan v1.0.3

(VEGA v1.1.3)

3.0

No

According to the model’s global AD index the substance could be outside the applicability domain. The result shows some critical aspects:

- 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 optimal

BCFBAF v3.01

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

3.16

Yes

 

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

9.95

Yes

 

Considering all models applied the estimated BCF values ranges from 0.12 to 9.95 L/kg.

Based on the available information on the log Kow (log Kow = -0.12) and supported by a weight-of-evidence approach from calculated data, it can be concluded that accumulation in organisms is not to be expected.