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EC number: 291-833-0 | CAS number: 90480-94-7
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 27 September - 08 October 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: Organisation for Economic Co-operation and Development (OECD) OECD Guidelines for the Testing of Chemicals, Guideline No. 105, “Water Solubility”, adopted July 27, 1995
- Version / remarks:
- July 27, 1995
- Deviations:
- not applicable
- Principles of method if other than guideline:
- The determination of the log Pow using the respective OECD guideline methods was technically not feasible due to the intrinsic properties of the test item:
- The test item is a UVCB and the flask-shake (OECD TG 107) and slow-stir method (OECD TG 123) for determination the log Pow are not applicable to complex mixtures.
- The test item cannot be chromatographed under the conditions described in the HPLC-method (OECD Guideline 117) since it is insoluble in the solvents used for the reverse phase HPLC.
- The test item has no defined chemical structure; therefore the calculation of the log Pow with a QSAR tool is not possible.
Hence, the log Pow has to be estimated based on individual solubility of the test item in water and n-octanol - GLP compliance:
- yes
- Type of method:
- estimation method (solubility ratio)
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Phenol, 4-amino-, reaction products with 4-(2-naphthalenylamino)phenol and sodium sulfide (Na2(Sx))
- EC Number:
- 291-833-0
- EC Name:
- Phenol, 4-amino-, reaction products with 4-(2-naphthalenylamino)phenol and sodium sulfide (Na2(Sx))
- Cas Number:
- 90480-94-7
- Molecular formula:
- not applicable
- IUPAC Name:
- Reaction product of 4-aminophenol with 4-(2-naphthalenylamino)phenol and sodium polysulfide
- Test material form:
- solid
- Details on test material:
- Test item: Leuco Sulphur Black 11
Appearance: black solid
CAS No: 90480-94-7
EC No: 291-833-0
Constituent 1
Study design
- Analytical method:
- photometric method
- other: observation of precipitated substance particles in n-octanol
Results and discussion
Partition coefficientopen allclose all
- Type:
- Pow
- Partition coefficient:
- < 0.7
- Temp.:
- 20 °C
- pH:
- 6.8
- Remarks on result:
- other: pH as determined in the water solibility study
- Key result
- Type:
- log Pow
- Partition coefficient:
- < -0.2
- Temp.:
- 20 °C
- pH:
- 6.8
- Remarks on result:
- other: pH as determined in the water solibility study
- Details on results:
- Undissolved particles were still observed in the test item / n-octanol mixture at the concentration 1 mg test item / 1000 mL n-octanol after 24 hours.
Based on this observation, the solubility of the test item in n-octanol is less than 1.05 mg/L.
The solubility of the test item in water is 1.5 mg/L as determined in a separate GLP study (see "water solubility")
The Pow value of the test item was calculated using the following equation:
Pow: So/Sw
where:
So solubility in n-octanol
Sw solubility in water
Based on the individual solubility of test item in water and n-octanol, the estimated
Pow: < 0.7, the estimated log Pow: <-0.2.
Applicant's summary and conclusion
- Conclusions:
- Based on the individual solubility of test item in water and n-octanol, the estimated Pow: < 0.7, the estimated log Pow: <-0.2.
- Executive summary:
The determination of the log Pow using the respective OECD guideline methods was technically not feasible due to the intrinsic properties of the test item:
- The test item is a UVCB and the flask-shake (OECD TG 107) and slow-stir method (OECD TG 123) for determination of the log Pow are not applicable to complex mixtures.
- The test item cannot be chromatographed under the conditions described in the HPLC-method (OECD Guideline 117) since it is insoluble in the solvents used for the reverse phase HPLC.
- The test item has no defined chemical structure; therefore the calculation of the log Pow with a QSAR tool is no possible.
Hence, the log Pow has to be estimated based on individual solubilities of the test item in water and n-octanol. Considering the water solubility of 1.5 mg/L and the n-octanol solubility of <1 mg/L a log Pow of <-0.2 has been estimated.
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