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EC number: 426-840-1 | CAS number: -
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:
- November 05, 1996 - March 17, 1997
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- adopted March 30, 1989
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Version / remarks:
- adopted July 27, 1995
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Version / remarks:
- EEC Pubilcation No. L383A, december 1992
- GLP compliance:
- yes
- Type of method:
- estimation method (solubility ratio)
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- -2.84
- Remarks on result:
- other: Isomer I
- Key result
- Type:
- log Pow
- Partition coefficient:
- -2.47
- Remarks on result:
- other: Isomer II
- Details on results:
- The partition coefficient log Pow for the test article was then calculated from its concentrations in the n-octanol phase and in the aqueous phase according to equation below.
Log Pow = Log 10 (equilibrium c n-octanol / equilibrium c water)
The partition coefficient was determined to be
log Pow = - 2.84 for Isomer I
log Pow = - 2.47 for Isomer II - Conclusions:
- The partition coefficient for the test article SCARLET RN 1165 was determined to be
log Pow = - 2.84 for Isomer I
log Pow = - 2.47 for Isomer II - Executive summary:
In principle, the log Pow can be determined by the flask shaking method (log Pow between -2 and 4, OECD guideline no. 107) or alternatively, by the HPLC-method as described in OECD guideline no. 117 (log Pow between 0 and 6). Limitations and gaps of both methods are described in the guidelines.
In a pre-test, the log Pow of the test article was estimated from its solubility in water and in n-octanol to be < - 2. This value is out of the range of both methods. Therefore the flask shaking method was modified in that the log Pow was determined from the concentrations of the test article in saturated solutions in water and octanol.
The partition coefficient log Pow for the test article was then calculated from its concentrations in the n-octanol phase and in the aqueous phase according to equation below.
Log Pow = Log 10 (equilibrium c n-octanol / equilibrium c water)
The partition coefficient for the test article SCARLET RN 1165 was determined to be
log Pow = - 2.84 for Isomer I
log Pow = - 2.47 for Isomer II
Reference
The partition coefficient log Pow for the test article was then calculated from its concentrations in the n-octanol phase and in the aqueous phase according to equation below.
Log Pow = Log 10 (equilibrium c n-octanol / equilibrium c water)
In a pre-test the log Pow was estimated from the individual solubilities of the test article in water and in n-octanol to be =< -2. This is lower than the limit of the useful range of the flask shaking method. Therefore also in the main test the log Pow was determined from the individual solubilities. During the main study, saturated solutions of the test article in water and n-octanol were prepared in duplicate. After equilibration the concentration of the test article was determined in every phase by HPLC.
The partition coefficient was determined to be
log Pow = - 2.84 for Isomer I
log Pow = - 2.47 for Isomer II
Results of the log Pow test
Isomer I
| Sample | Solvent | Concentration* | Mean conc. | log Pow |
| 1 | water | 96907 | 92801 | -2.84 |
| 2 | water | 88695 | ||
| 3 | n-octanol | 128.3 | 132.7 | |
| 4 | n-octanol | 137.0 |
Isomer II
| Sample | Solvent | Concentration* | Mean conc. | log Pow |
| 1 | water | 102676 | 98641 | -2.47 |
| 2 | water | 94606 | ||
| 3 | n-octanol | 333.9 | 331.5 | |
| 4 | n-octanol | 329.0 |
* Relative concentrations were calculated under the hypothesis that the test article consists of 100 % of each isomer.
Description of key information
The partition coefficient for the test article SCARLET RN 1165 was determined to be
log Pow = - 2.84 for Isomer I
log Pow = - 2.47 for Isomer II
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -2.84
Additional information
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