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EC number: 700-867-1 | 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:
- 2001-06-18 to 2002-03-08
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: The partition coefficient was calculated based on the fact that a logPow of <-2 was obtained in the preliminary test
- Reason / purpose for cross-reference:
- reference to other study
- Remarks:
- Solubility in water was used to calculate the logPow value
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- yes
- Remarks:
- The method could not be applied since the logPow is <-2 (preliminary test)
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- yes
- Remarks:
- The method could not be applied since the logPow is <-2 (preliminary test)
- Qualifier:
- according to guideline
- Guideline:
- other: Calculation method
- Deviations:
- no
- Principles of method if other than guideline:
- In the preliminary test, a very good solubility in water and a very poor solubility in n-octanol was found indicating a partition coefficient far below -2. Hence, a main test according to OECD Guidelines 107/117 (either HPLC or shake flask method) could not be applied. Therefore, the partition coefficient of the test substance was estimated using the solubility data in n-octanol (as obtained in the preliminary test) and in water. Concerning the solubility in water it is referred to in RCC study 821542 in section 4.8 Water solubility.
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- Certificate from the Swiss GLP Monitoring Authorities
- Type of method:
- other: ratio of the solubility of tyhe test substance in the pure solvents
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- - Batch n°: RT002102G4A311
- Analytical purity: 99.4%
- Expiration date: 25 March 2002
- Storage condition: at room temperature - Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- -2.9
- Temp.:
- 20 °C
- pH:
- ca. 7
- Remarks on result:
- other: The pH value was not mentioned, but the conditions are assumed neutral
- Details on results:
- - In the present study, the n-octanol solubility of the test substance was determined to be 51.8 ug/mL (see Table 1 below).
- The water solubility of the test substance was stated to be 36.4 g/L in the RCC study 821542. The latter result was used for the calculation of the partition coefficient.
- Using these values, the partition coefficient was determined to be -2.9 - Conclusions:
- In the preliminary test, a very good solubility in water and a very poor solubility in n-octanol was found indicating a partition coefficient far below -2. Hence, a main test according to OECD Guidelines 107/117 (either HPLC or flask shaking method) could not be applied. Therefore, the partition coefficient of the test substance was estimated using the solubility data in n-octanol (as obtained in the preliminary test) and in water. The resulting estimated log Kow was -2.9.
Reference
Table 1. Results obtained for the solubility of the test substance in n-octanol.
| Initial weight of test item (mg) | n-octanol added (mg) | Dilution factor | Area counts | Measured concentration (mg/L) | Solubility in n-octanol (µg/L) | Mean (mg/L) |
| 32 | 25 | 10 | 92954 | 5.01 | 50.1 | - |
| 38 | 25 | 10 | 99204 | 5.35 | 53.5 | 51.8 |
Description of key information
The log Pow of the substance was estimated to be -2.9 (RCC, 2002). In the preliminary test, a very good solubility in water and a very poor solubility in n-octanol was found indicating a partition coefficient far below -2. Hence, a main test according to OECD Guidelines 107/117 (either HPLC or flask shaking method) could not be applied. Therefore, the partition coefficient of the test substance was estimated using the solubility data in n-octanol (as obtained in the preliminary test) and in water. No data on temperature are reported, however the ambient temperature of 20°C is anticipated.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -2.9
- at the temperature of:
- 20 °C
Additional information
In the preliminary test, a very good solubility in water and a very poor solubility in n-octanol was found indicating a partition coefficient far below -2. Hence, a main test according to OECD Guidelines 107/117 (either HPLC or flask shaking method) could not be applied . Therefore, the partition coefficient of the test substance was estimated using the solubility data in n-octanol (as obtained in the preliminary test) and in water and a Klimisch score 2 was assigned. The resulting estimated log Kow was -2.9.
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