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EC number: 221-659-2 | CAS number: 3179-63-3
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
Description of key information
Significant accumulation in organisms is not to be expected.
Key value for chemical safety assessment
- BCF (aquatic species):
- 3.2 L/kg ww
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 labelling and/or risk assessment and (4) adequate and reliable documentation of the applied method is provided.
For the assessment of 3-dimethylaminopropan-1-ol (CAS 3179-63-3) (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
No experimental data on the bioaccumulation potential of the substance are available. Therefore, the bioaccumulation potential was assessed based on a weight-of-evidence approach.
The experimental log Kow value was determined to be -2.59 at pH 7.2 and -0.23 for the uncharged substance at pH 10.7 (BASF AG, 1989; report no. 109599/01). In accordance with column 2 of REACH Annex IX, a bioaccumulation study need not be conducted since the substance has a log Kow of less than 3.
In addition, BCF values were estimated using several QSAR models: EPI Suite v4.11: BCFBAF v3.01; VEGA v1.1.1/v1.1.3: CAESAR v2.1.14, Meylan v1.0.3, KNN/Read-Across v1.1.0; T.E.S.T. v4.2.1; CATALOGIC v5.11.19: BCF Base-line model v02.09. The table below lists the applied models and the resulting BCF values as well as 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. All BCF values indicate that significant bioaccumulation in organisms is not to be expected. Detailed results of the BCF models are listed in the table below. It can be concluded that significant bioaccumulation of 3-dimethylaminopropan-1-ol is not to be expected.
Model |
BCF |
Applicability domain (AD) |
BCFBAF v3.01(EPI Suite v4.11): Meylan et al. (1997/1999) |
3.2 |
in AD |
BCFBAF v3.01(EPI Suite v4.11): Arnot & Gobas |
Upper trophic: incl. biotransformation: 0.893 biotransformation rate of zero: 0.893 |
not in AD; as the substance does appreciably ionize, the estimate may be less accurate |
CAESAR v2.1.14 (VEGA v1.1.3) |
4 |
could be out of AD |
Meylan v1.0.3 (VEGA v1.1.3) |
3 |
could be out of AD |
KNN/Read-Across v1.1.0 (VEGA v1.1.3) |
1.45 |
in AD |
T.E.S.T. v4.2.1 (US EPA, 2012) |
1.32 |
in AD; Based on the mean absolute error, the confidence in the predicted BCF values is high. |
BCF, Base-line model v.02.09 (CATALOGIC v5.11.19) |
incl. mitigation effects: 2.34 without mitigation effects: 9.82 |
in AD |
Considering all estimation models applied the estimated BCF values of the substance in the range of 1.32 to 9.82 L/kg. Therefore, it can be concluded that significant accumulation in organisms is not to be expected for the 3-dimethylaminopropan-1-ol.
Conclusion:
Based on the measured log Kow for 3-dimethylaminopropan-1-ol. (log Kow = -2.59; at pH 7.2 and 25°C and log Kow=-0,23; at pH 10.7, 25°C; see IUCLID Chapter 4.7) 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.
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