Registration Dossier
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EC number: 203-996-7 | CAS number: 112-67-4
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
Description of key information
Parent compound: Palmitoyl chloride: No data available. Not relevant due to fast hydrolysis (t1/2 < 5 min)
Hydrolysis product: Palmitic acid: Significant 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 the hydrolysis product palmitic acid (CAS 57 -10 -3) (Q)SAR results were used for assessment of 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
Palmitoyl chloride (CAS 112 -67 -4) rapidly hydrolyses in contact with water to form palmitic acid (CAS 57 -10 -3) and hydrogen chloride (HCl, CAS 7647-01-0; see IUCLID Ch. 5.1.2). Due to this rapid hydrolysis, the assessment of the bioaccumulation potential of the parent compound is considered to be of low relevance.
No data for bioaccumulation of HCl are available. However, the substance cannot be measured in organisms as it dissociates completely under environmentally relevant conditions into H+ (H3O+) and Cl-. The resulting pH effect will be buffered in natural systems. Chlorine is abundant in organisms and will be excreted via urine/faeces. Therefore, no study and data will be provided for this hydrolysis product.
Therefore, the assessment of bioaccumulation potential is based solely on the data available for palmitic acid.
No studies are available for the bioaccumulation assessment of the parent compound palmitoyl chloride and its hydrolysis product palmitic acid.
The hydrolysis product palmitic acid has an experimentally determined log Kow of 7.17 (Sangster, 1993). Therefore, based on log Kow accumulation in organisms is possible. Howerv, ECHA does not accept log Kow as a measure to assess the bioaccumulation potential of ionisable substances.
In order to assess the bioaccumulation potential of palmitic acid, the BCF was calculated with three (Q)SAR 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. Based on the consideration of several effects of mitigating factors and the excellent documentation, the BCF calculation using the BCF baseline model of OASIS Catalogic was selected as key study.
Summary of relevant information on aquatic bioaccumulation: Predicted BCF values for applied QSAR models (AD = Applicability Domain)
Model | BCF [L/kg] | In AD | Remarks |
US EPA T.E.S.T. v4.2.1: Consensus method | 29.05 | yes | Based on the mean absolute errors of the models the confidence in the predicted results is high for the external test set and not so high for the training set. |
BCF base-line model v4.11(OASIS Catalogic v5.14.1.5): Considering all mitigating factors | 35.5 | yes | - |
BCFBAF v3.01 (EPI Suite v4.11): Meylan et al. (1997/1999) | 56.2 | yes | - |
BCF base-line model v4.11 (OASIS Catalogic v5.14.1.5): Without considering any mitigating factors | 25235 | yes | - |
The applied estimation models predicted for palmitic acid (CAS 57 -10 -3) BCF values in a range between 29.05 L/kg (US EPA T.E.S.T. v4.2.1, substance within AD) and 25235 L/kg (BCF base-line model v04.11 (OASIS Catalogic v5.14.1.5): not considering mitigating factors ; substance within AD).
Conclusion:
Based on the calculated BCF data, it can be concluded that significant accumulation in organisms is not to be expected.
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