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EC number: 248-469-2 | CAS number: 27458-92-0
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
Description of key information
Isotridecan-1 -ol is not expected to significantly accumulate in organisms.
Isotridecan-1-olis not expected to significantly accumulate in organ
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 isotridecan-1-ol (CAS 27458-92-0) (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 are available for isotridecan-1-ol (CAS 27458-92-0) on bioaccumulation. Therefore, the bioaccumulation potential is assessed via the log Kow and several QSAR models relevant for this endpoint. In the following the results of all available models are discussed with regard to their applicability domain.
The log Kow was calculated to be 5.19 (EPISuite 4.11, KOWWIN v1.68; see IUCLID Ch. 4.7). The substance is within the applicability domain of the model.
In addition, the bioconcentration factor was calculated using different models for which information on the applicability domain of the respective models were available. The results are discussed as part of a weight-of-evidence approach for the assessment of the bioaccumulation potential of isotridecan-1-ol. The reliable models (Val 2) predict BCF values of clearly below 500, indicating that the substance does neither fulfil the "B"-criterion nor leads to a classification based on BCF limits according to CLP.
BCF base-line model v.02.07 of OASIS Catalogic v.5.13.1.156:
The model considers different mitigating factors regarding bioaccumulation, e.g. water solubility, metabolism, molecular size. The model predicts a maximum BCF of 7000 (without mitigating factors), which is reduced to a BCF of 285 L/kg by molecular size, metabolism and to a lesser extent by water solubility. The substance is completely within the applicability domain of the model (structural, mechanistic, parametric = 100%).
Molecular size and water solubility are discussed within the literature whether certain threshold values are suitable as cut-off criteria for indication of limited bioaccumulation. Regarding molecular size, the PBT working group on hazardous substances discussed a maximum diameter of > 17.4 Å (Comber et al., 2006). The average maximum diameter of the test item is determined to be 14.88 Å (range: 12.2 to 18.26 Å); thus, meeting this criterion.
Based on the predicted BCF of 285, significant bioaccumulation is not to be expected in organisms.
BCFBAF v3.01 (EPI Suite v4.11):
BCFBAF provides three submodels for the estimation of the bioaccumulation potential of which two calculate BCF and/or BAF values. The submodel based on Meylan et al. (1997/1999) predicts the BCF based on the log Kow and (if applicable) correction factors for structural features of the substance. The BCF was estimated to be 52 L/kg. isotridecan-1-ol was within the applicability domain of the submodel.
Using the Arnot & Gobas (2003) submodel, the BCF for the upper trophic level was calculated to be 10590 L/kg not considering biotransformation, while it was reduced to a BCF of 420 L/kg after taking biotransformation into account. The BAF including biotransformation according to Arnot & Gobas (2003) are slightly higher than the respective BCF, but do not lead to a different assessment (BAF = 424 L/kg). Based on the predicted BCF of 52, significant bioaccumulation is not to be expected in organisms.
CAESAR v2.1.14 (VEGA v1.1.3)
This model prediction is reliable as the substance meets the constraints of the model (Global Applicability Domain Index = 1.0).The BCF was predicted to be 181 L/kg. Based on the predicted BCF of 181, significant bioaccumulation is not to be expected in organisms.
BCF Model - Meylan v1.0.3 (VEGA v1.1.3)
This model prediction may not be reliable as the substanceis outside the applicability domain of the model(Global Applicability Domain Index = 0.75). The BCF was predicted to be 52 L/kg. As the prediction may not be reliable, the result of this model will not be used in the assessment of the bioaccumulation potential of isotridecan-1 -ol.
BCF KNN/Read-Across v1.1.0 (VEGA v1.1.3)
This model prediction is moderately reliable as the substance meets the constraints of the model (Global Applicability Domain Index = 0.85). The BCF was predicted to be 540 L/kg. As the predicted compound could be out of the Applicability Domain of the model the result of this model will not be used in the assessment of the bioaccumulation potential of isotridecan-1 -ol.
Bioaccumulation model (T.E.S.T. v4.2.1, US EPA)
The consensus method calculated a BCF of 109 L/kg (range: 33 to 420 L/kg) based on the results of the five submodels. The reliability of the program’s five submodels (hierarchical clustering, single model, group contribution, FDA, nearest neighbor) is assessed via the mean average error between the entire training and validation datasets and substance with a similarity coefficient <= 0.5. According to this measure, the estimated BCF values of all submodels and hence the resulting consensus method are not reliable, although the substance is within the applicability domain of the models. Thus, the result of this model will not be used in the assessment of the bioaccumulation potential of isotridecan-1 -ol.
QSAR method based on log Kow (published by UBA, Müller & Nendza, 2011)
Müller and Nendza (2011) published a comparative analysis of 13 models for the calculation of the BCF based on log Kow. The log Kow estimated with KOWWIN v1.68 was used in the calculation of the BCF with the available models. As expected, based on the high log Kow, in only one model by Veith et al. (1979) the log Kow was within the recommended range. The log BCF values ranged from 2.92 to 5.15. The model by Veith resulted in a BCF of approx. 5150 (log BCF = 3.71). This value is valid based on its log Kow range, but detailed information on the applicability of the model regarding the molecule’s structure are not available. Therefore, the estimated BCF value is in strong disagreement with the other available and reliable results and should therefore not be used in the assessment of the bioaccumulation potential.
Conclusion
The available reliable results are used in a weight-of-evidence approach to assess the bioaccumulation potential of isotridecan-1 -ol (CAS 27458-92-0). The as reliable considered BCF estimates range from 52 to 285. The maximum value of 7000 is a worst-case estimate not taking into account mitigating factors like molecular size and metabolism. After considering these factors, this BCF is reduced to 285.
As described in the OECD SIAR Oxo Alcohol C9 to C13 (2006) in detail, the phys-chem properties of the isotridecan-1-ol and alcohols, C11-14-iso-, C13-rich are similar. Especially, for the partition coefficient, n-octanol/water the Alcohols, C11-14-iso-, C13-rich can be considered as worst-case with a log pow ranging from 4.8 to 5.5, whereas the log pow of isotridecan-1-ol is 5.19. Two studies with alcohols C11-14-iso-, C13-rich according to OECD guideline 305 resulted in BCF values below 100 showing that the bioconcentration potential of oxo alcohols is lower than predicted by log kow correlations [de Wolf & Parkerton 1999 and Camenzuli 2019].
Thus, it can be concluded that isotridecan-1 -ol is not expected to accumulate significantly in organisms.
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