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EC number: - | CAS number: -
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Data waiving:
- study technically not feasible
- Justification for data waiving:
- the study does not need to be conducted because the substance has a high surface activity
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Remarks:
- The partition coefficient of the major constituent of the substance was estimated with a QSAR-based tool that is well recognised and accepted by European authorities.
- Justification for type of information:
- 1. SOFTWARE
US EPA Episuite modelling tool box (version 4.1)
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
(confidential) - Principles of method if other than guideline:
- QSAR modelling
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 3.67
- Temp.:
- 25 °C
- pH:
- ca. 0 - ca. 14
- Conclusions:
- The substance has low potential to bioaccumulate in the environment, according to CLP classification criteria for aquatic chronic toxicity (log Kow <4).
- Executive summary:
The partition coefficient of the substance was modelled with the KOWWIN estimation tool, version 1.68, which is part of the US EPA Episuite modelling tool box (version 4.1).
The substance was characterised with a SMILES code, representing a substance with a side chain containing 13 Carbon atoms. The predicted log Kow at 25 °C was 3.67.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Remarks:
- The partition coefficient of the transformation product of the major constituent of the substance was estimated with a QSAR-based tool that is well recognised and accepted by European authorities.
- Justification for type of information:
- 1. SOFTWARE
US EPA Episuite modelling tool box (version 4.1)
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
(confidential) - Principles of method if other than guideline:
- QSAR modelling
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 4.94
- Temp.:
- 25 °C
- pH:
- ca. 0 - ca. 14
- Remarks on result:
- other:
- Remarks:
- C13-1EO
- Type:
- log Pow
- Partition coefficient:
- 4.45
- Remarks on result:
- other:
- Remarks:
- C12-1EO
- Executive summary:
The partition coefficient of the transformation product was modelled with the KOWWIN estimation tool, version 1.68, which is part of the US EPA Episuite modelling tool box (version 4.1).
The substance was characterised with a SMILES code, representing a substance with a side chain containing 13 or 12 Carbon atoms. The predicted log Kow at 25 °C was 4.94, and 4.45 respectively.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study without detailed documentation
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
- Type of method:
- slow-stirring method
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 4.47
- pH:
- 2
- Type:
- log Pow
- Partition coefficient:
- 3.15
- pH:
- 7
- Type:
- log Pow
- Partition coefficient:
- 1.47
- pH:
- 9
- Executive summary:
The publication reports the partition coefficient measured with the slow-stirring method, as a function of the pH.
It ranges from 4.47 for the non-ionised lauric acid, down to 1.47 for the carboxylate form.
Referenceopen allclose all
For comparison, KOWWIN predicted log Kow value for the non-ionised form is logKow=5.00
Description of key information
Surface-active.
QSAR estimated Log Kow ca 3.67 for a representative structure of the major constituent.
Transformation products are anticipated to have logKow in the range 4 - 5.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.5
- at the temperature of:
- 25 °C
Additional information
The experimental study was not relevant, considering the high surface activity of the substance.
Therefore, a QSAR-calculated value is provided for the major constituent (C13 -1EO) instead.
As supporting information, the same model provides an estimation of 4.94 for the corresponding transformation product, as a worst-case value refering to the non-ionised form. With a pKa expected ca 4.95 (please refer to IU section 4.21), unless very acidic conditions (pH<3), the carboxylate form should be present, and expected to have a lower logKow (ionised form are more soluble).
Also, a recent publication provides logKow for the non-ethoxylated C12 carboxylate, measured with the slow-stirring method. Values range between 4.47 and 1.47, for the non- and fully-ionised forms respectively. The corresponding QSAR prediction is 5.00, suggesting that the model may overestimates the logKow.
A calculated value of 4.45 for the C12-1EO is consistent with the trend that ethoxylates are more soluble, i.e. have lower logKow.
| Substance | QSAR (KowWin) prediction | Experimental data (slow-stir) |
| amide C13 -1EO | 3.67 | n/a |
| acid C13 -1EO | 4.94 | n/a |
| acid C12 -1EO | 4.45 | n/a |
| acid C12 | 5.00 | 4.47 |
The conclusion is that neither the parent amides, nor the corresponding transformation products, as ethoxylated and partially ionised in actual conditions, are anticipated to fall above the threshold of 5, but are likely to be over the CLP aquatic chronic toxicity cut-off value of 4.
For purpose of CSA, as a worst-case compared to the parent constituent, the mid-range value for the transformation products will be used.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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