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EC number: 701-023-5 | CAS number: 85408-61-3
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 1997-06-25 - 1997-06-26
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- Remarks:
- measurement of log Pow was not possible, determination was done by calculating log Pow from solubility of the test item in n-octanol and water (visual observations)
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- yes
- Remarks:
- The partition coefficient (n-octanol/water) was expected to be > 1E6 (log Pow > 6). Therefore, the partition coefficient (n-octanol/water) was estimated from the water solubility and n-octanol solubility.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Principles of method if other than guideline:
- The partition coefficient (n-octanol/water) was expected to be > 1E6 (log Pow > 6). Since both the flask-shaking method and the HPLC-method are not applicable if the log Pow is > 6, the partition coefficient (n-octanol/water) was estimated from the water solubility and n-octanol solubility.
- GLP compliance:
- yes
- Type of method:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- > 5.99
- Remarks on result:
- other: No information on temperature and pH were given.
- 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 valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EPI Suite v4.10
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See "Overall remarks, attachments" section.
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Principles of method if other than guideline:
- Calculation based on KOWWIN programme v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
For further details please see under "Any other information on materials and methods incl. tables". - GLP compliance:
- no
- Remarks:
- Calculation
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 22.42
- 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 valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EPI Suite v4.10
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See "Overall remarks, attachments" section.
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Principles of method if other than guideline:
- Calculation based on KOWWIN programme v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
For further details please see under "Any other information on materials and methods incl. tables". - GLP compliance:
- no
- Remarks:
- Calculation
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 25.37
- 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 valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EPI Suite v4.10
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See "Overall remarks, attachments" section.
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Principles of method if other than guideline:
- Calculation based on KOWWIN programme v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
For further details please see under "Any other information on materials and methods incl. tables". - GLP compliance:
- no
- Remarks:
- Calculation
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 24.73
Referenceopen allclose all
The solubility of the test substance in n-octanol was determined to be > 9.1x105 mg/L by means of visual observations.
During NOTOX Project 205987, the water solubility of the test substance was determined to be < 0.92 mg/L by means of visual observation.
Hence, the partition coefficient Pow was estimated to be > 9.9x105 (log Pow > 5.99).
QSAR result; pH and temperatureare not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".
QSAR result; pH and temperatureare not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".
QSAR result; pH and temperatureare not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".
Description of key information
log Pow >5.99
Key value for chemical safety assessment
- at the temperature of:
- 20 °C
Additional information
The log Pow of the substance Fatty acids, C16-18 (even numbered) and C18-unsatd., branched and linear, di- and triesters with trimethylolpropane (former CAS 85005 -23 -8) was determined according to OECD guideline 107 / EU method A.8 by determine the solubility of the substance in water and octanol and calculated the log Pow.
Further determination by QSAR calculation with KOWWIN (v1.68) for three representative components (C16 triester: log Pow = 22.42; C18 triester: log Pow = 25.37; C18:1 triester: log Pow = 24.73) exceed the applicability domain of the model, therefore these results should be given as log Pow >10.
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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