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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 N,N'-Bis(gamma-aminopropyl)diaminoethane (CAS 10563 -26 -5) (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 of bioaccumulation potential:

The partition coefficient octanol/water of N,N'-bis(3 -aminopropyl)ethylenediamine (CAS 10563 -26 -5) was determined experimentally to be log Kow -1.55 (BASF AG, 1989. Report no. BRU89 .034). 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.

The low bioaccumulation potential is supported by experimental results from the structurally similar substance triethylenetriamine (CAS 112 -24 -3). The BCF was determined to be < 5 at an environmental concentration of 0.2 mg/L (BCF < 0.5 @ 2mg/L). Therefore bioaccumulation is not expected.

In support of this conclusion, a bioaccumulation assessment of N,N'-Bis(gamma-aminopropyl)diaminoethane (CAS 10563 -26 -5)

was performed based on several QSAR models. Based on the chemical properties of the substance (mainly the low log Kow), the substance was outside of the applicability domain of most of the available models. Therefore the estimated BCF values may be less accurate. Therefore, a weight-of-evidence approach was selected to evaluate the estimated BCF values.

- Based on a log Kow of -1.55 the (Q)SAR model package BCFBAF v.3.01 of EPISUITE v.4.11 calculated the bioaccumulation potential with three independent estimation submodels:

- BCF of 3.16 L/kg (log BCF: 0.5) was calculated using the estimation submodel by Meylan et al. (1997/1999). The substance was within the applicability domain.

- A BCF of 0.896 L/Kg (log BCF: -0.05) was calculated using the estimation submodel by Arnot & Gobas (2003). The substance was not within the applicability domain.

- The submodel by Arnot et al. (2008a/b) calculated a biotransformation half-life of 0.23 days and a biotransformation rate constant of 3.025/day (normalized to 10g fish @ 15°C). The substance was not within the applicability domain.

 

- The US EPA T.E.S.T package v.4.1 calculated the BCF on different sets of molecular descriptors. According to this strategy, the substance has a BCF of 0.35 L/kg (log BCF: -0.46) using the consensus method based on 5 modelling results.

However, based on the mean absolute errors (MAE’s) of these models the confidence in the predicted results is low.

 

- Three independent (Q)SAR models (CAESAR v.2.1; Meylan v.1.0.2, Read-across v.1.0.2) implemented in the VEGA tool v.1.0.8 estimated the BCF at:

- CAESAR: 1 L/kg (log BCF: 0.04; BASF SE, 2014). The substance was within the applicability domain.

-Meylan: 3 L/kg (log BCF: 0.5; BASF SE, 2014).The substance was not within the applicability domain.

-Read-Across: 0.82 L/kg (log BCF: -0.09; BASF SE, 2014). The substance was not within the applicability domain.

 

-UBA (2011), collection of 13 log Kow regressions: the measured log Kow of -1.55 (23 °C, pH 11; BASF AG, 1989; BRU 89.034) was not within the recommended range of the models. The estimated BCF values range from 3.69E-12 to 5.27E+15. The highest value is an exception and should be regarded as an outlier as most values were < 1 (mean = 0.07).

 

In conclusion, the applied QSAR models calculated a BCF (log BCF) in a range between 0.35 L/kg (-0.46) and 3.16 L/kg (0.5). Therefore, these estimated results indicate that N,N'-bis(3-aminopropyl)ethylenediamine (CAS 10563-26-5) is not to be expected to accumulate in organisms (estimated BCF <500 L/kg). Based on these results it can be concluded that accumulation in organisms is not to be expected.