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EC number: 600-813-6 | CAS number: 1072-68-0
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
Description of key information
Accumulation in organisms is not to be expected.
Key value for chemical safety assessment
Additional information
In accordance with column 2 of REACH Annex IX, the study need not be conducted since the substance has a log Kow ≤ 3. The target substance 1,4-Dimethyl-1H-pyrazole (CAS 1072 -68 -0) has an experimental determined log Kow of 0.95 (@25°C, pH 6.1, Kurume, Report No. 80546, 1994).
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 1,4-Dimethyl-1H-pyrazole(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.
However, 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). 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 (AD = Applicability Domain)
Model |
BCF |
In AD |
Restraints |
US EPA T.E.S.T. v4.1: Bioaccumulation: Consensus method |
4.19 |
yes |
Based on the mean absolute errors of the consensus method the confidence in the predicted results is high. |
BCF Read-Across v1.1.0 (VEGA v1.1.1) |
3.47 |
no |
The result may be not reliable because of the following issues: - only moderately similar compounds with known experimental value in the training set have been found - accuracy of prediction for similar molecules found in the training set is not optimal - the maximum error in prediction of similar molecules found in the training set has a moderate value, considering the experimental variability |
BCFBAF v3.01 (EPI Suite v4.11):Arnot-Gobas BCF, upper trophic, incl. biotransformation |
1.75 |
yes |
- |
BCFBAF v3.01 (EPI Suite v4.11):Arnot-Gobas BCF, upper trophic, incl. biotransformation of zero |
1.85 |
yes |
- |
BCF baseline model v.02.08 (OASIS Catalogic v5.11.16): incl. mitigating factors |
4.9 |
no |
As the fragments are not present in the training set (100% unknown fragments), the estimation may be less accurate. |
Meylan v1.0.3(VEGA v1.1.1) |
3.0 |
no |
The result may be not reliable because of the following issues: - no similar compounds with known experimental value in the training set have been found - reliability of logP value used by the model is not optimal - some atom centered fragments of the compound have not been found in the compounds of the training set or are rare fragments |
BCFBAF v3.01 (EPI Suite v4.11):Meylan et al. (1997/1999) |
3.16 |
yes |
- |
CAESAR v2.1.14 (VEGA v1.1.1) |
1.0 |
no |
The result may be not reliable because of the following issues: - no similar compounds with known experimental value in the training set have been found - the maximum error in prediction of similar molecules found in the training set has a moderate value, considering the experimental variability - 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 |
BCF baseline model v.02.08(OASIS Catalogic v5.11.16): not considering mitigating factors |
14.22 |
no |
As the fragments are not present in the training set, the estimation may be less accurate. |
Based on the available information on the log Kow (log Kow = 0.95) and supported by a weight-of-evidence approach from calculated data, it can be concluded that accumulation in organisms is not to be expected.
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