Trimethylenediamine

Bioaccumulation: aquatic / sediment

Description of key information

Significant accumulation in organisms of the Propane-1,3-diamine (CAS 109-76-2) 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 labeling and/or risk assessment and (4) adequate and reliable documentation of the applied method is provided.

 

For the assessment of Propane-1,3-diamine (CAS 109-76-2) (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 Propane-1,3-diamine are available. 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) for the compound. 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 [L/kg]	In AD	Restraints
BCFBAF v3.01 (EPI Suite v4.11): Arnot-GobasBCF, upper trophic, incl. biotransformation	0.9	No	The substance appreciably ionizes at physiologically relevant pH
BCFBAF v3.01 (EPI Suite v4.11): Arnot-GobasBCF, upper trophic, incl. biotransformation of zero	0.9025	No	The substance appreciably ionizes at physiologically relevant pH
US EPA T.E.S.T. v4.2.1: Bioaccumulation: Consensus method	0.96	Yes	Based on the mean absolute errors of the models compared to the training set data, the confidence in the predicted results is high.
CAESAR v2.1.14 (VEGA v1.1.3)	1	No	The following relevant fragment have been found: NH2 group (PG 07). This group increases the hydrophilicity of a compound which is related to lower values of BCF. - only moderately similar compounds with known experimental value in the training set have been found
BCF KNN/Read-Across v1.1.0 (VEGA v1.1.3)	1.66	Yes	-
BCF baseline model v.02.09 (OASIS Catalogic v5.11.19): incl. mitigating factors	2.51	Yes	-
Meylan v 1.0.3 (VEGA v1.1.3)	3	No	-
BCFBAF v 3.01 (EPI Suite v4.11):Meylanet al. (1997/1999)	3.162	Yes	-
BCF baseline model v.02.09 (OASIS Catalogic v5.11.19): not considering mitigating factors	9.311	Yes	-

 

Considering all models applied for Propane-1,3-diamine (CAS 109-76-2), the estimated BCF values range from 0.9 to 9.35 L/kg. Based on the available information on the log Kow (log Kow = -1.05; measured; BASF AG, 1989; report no. BRU.89.037) it can be concluded that accumulation of the Propane-1,3-diamine (CAS 109-76-2) in organisms is not possible.