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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Description of key information

Significant accumulation of 1,1,3,3 -Tetramethylguanidine (CAS 80 -70 -6) 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. 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 1,1,3,3-Tetramethylguanidine (CAS 80-70-6) (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 does not need to be conducted since the substance has a log Kow less or equal than 3. The substance has a log Kow of -0.49 (measured, Lonza, rep.no.: 698-107-1136, 2015). 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

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

 

0.74

Yes

Based on the mean absolute errors of the models compared to the training set data, the confidence in the predicted results is low.

BCF KNN/Read-Across v1.1.0 (VEGA v1.1.3)

0.66

No

Only moderately similar compounds with known experimental value

in the training set have been found

BCFBAF v3.01 (EPI Suite v4.11):Arnot-GobasBCF, upper trophic, incl. biotransformation

 

0.92

No

The substance appreciably ionizes at physiologically relevant pH

BCFBAF v3.01 (EPI Suite v4.11):Arnot-GobasBCF, upper trophic, incl. biotransformation of zero

 

0.93

No

The substance appreciably ionizes at physiologically relevant pH

CAESAR v2.1.14 (VEGA v1.1.3)

 

2

No

- No similar compounds with known experiental value in the training

set have been found

- Some atom centered fragments of the compound have not been found in the compounds of the training set or are rare fragments (2 in frequent fragments found).

- The model detected one structural allert (tertiary amine SR05 group).This group has been found to be present in a large

number of nonbioaccumulative compounds (28), even when the log Kow value was higher than 3.

Meylan v1.0.3 (VEGA v1.1.3)

3

No

- No similar compounds with known experimental value in the training set have been found

- A prominent number of atom centered fragments of the compound have not been found in the compounds of the training set or are rare

fragments (1 unknown fragments and 1 infrequent fragments found)

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

 

3.16

Yes

-

 

Considering all models applied 1,1,3,3-Tetramethylguanidine (CAS 80-70-6), the estimated BCF values range from 0.66 to 3.16 L/kg.

The US EPA T.E.S.T. calculation model was in the AD, but, based on the mean absolute errors of the models compared to the training set data, the confidence in the predicted results is low. The estimation of BCFBAF v3.01 model according Meylan et al. was also within the AD of the molecule.

Based on the available information on the log Kow (log Kow = -0.49; measured; Lonza Ltd, 2015, see IUCLID Ch. 4.7) and supported by a weight-of-evidence approach from calculated data it can be concluded that significant accumulation of 1,1,3,3 -Tetramethylguanidine (CAS 80 -70 -6) in organisms is not to be expected.