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EC number: 274-660-5 | CAS number: 70528-90-4
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:
- Experimental starting date: 27 February 2015 ; Experimental completion: 3 April 2015; Study completion date: 03 May 2015.
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- GLP compliance:
- no
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Identification: FAT 360091/I TE Lot. 131390
Appearance: Yellow powder - Analytical method:
- photometric method
- Type:
- Pow
- Partition coefficient:
- 144.6
- Temp.:
- 20 °C
- Remarks on result:
- other: pH not determined
- Type:
- log Pow
- Partition coefficient:
- 2.16
- Temp.:
- 20 °C
- Remarks on result:
- other: pH not determined
- Conclusions:
- The partition coefficient n-octanol/water of the test item at 20 °C was determined to: Pow = 144.6, Log Pow = 2.16.
- Executive summary:
The purpose of the study was determination of the partition coefficient n-octanol / water of the test item according to the European Commission Regulation (EC) No.440/2008, A.8. partition coefficient n-octanol / water and OECD 107 and OECD 117, partition coefficient n-octanol/water were used to performed the experiment. Based on the findings of this study, the partition coefficent n-octanol/water of the test item at 20 °C was determined to: Pow = 144.6, Log Pow = 2.16.
Reference
Preliminary Visual Estimation of the n-octanol solubility
100 mg of the test item were stirred with different amounts of n-octanol at room temperature and visually checked for any undissolved particles.
| Unt of test item in mg | Volume in ml | Total volume in ml | Stirring time | Appearance of mixture |
| 10 | 5 | 5 | 60 min | undissolved |
| 10 | 10 | 10 | 60 min | undissolved |
| 10 | 50 | 50 | 60 min | dissolved |
According to this preliminary test the solubility of the test item in n-octanol is about 200 mg/l (without correction of the purity).
Calculation of the partition coefficient log Pow from the preliminary tests.
The partition coefficient P ow may be estimated from the saturation concentrations in n-octanol and water by the following equation:
P ow = cs octanol /cs water
s= saturation
With the data obtained from the experiments in chapter 3.5.1 (cs = 200 g/l) and in the preliminary test (water solubility: cs = 3.9 mg/l) the partition coefficient was calculated as log POW -0,70.
Determination of the solubility in the n-Octanol phase: Flask Method.
Solubility of the test item-experiment A to D:
| Experiment | A | B | C | D (Blank) |
| Amount of test item in mg | 500 | 500 | 500 | / |
| Stirring time at 30 °C (h) | 24 | 48 | 72 | 72 |
| Aliquot of the flask (ml) | 0.2/10 ml | 0.2/10 ml | 0.2/10 ml | 0.2/10 ml |
| Measured concentration (microgr/ml) | 11.3 | 11.3 | 11.3 | - |
| Solubility (mg/l) | 564 | 564 | 563 | / |
Concentrations of the standards for recheck:
| Standard | Measured concentration (μg/ml) | % Recovery |
| Sample C +16.5 µg/ml | 23.3 | 101.7 |
The recovery of 101.7 % indicates a sufficient accuracy of the analytical method.
Calculation of the partition coefficient log Pow from the individual solubilities
By means of the flask method, the saturation concentration of the test item in n-octanol was determined to be 564 mg/l.
By means of the flask method, the saturation concentration of the test item in waterwas determined to be 3.9 mg/l.
Calculation of the partition coefficient from the individual solubility:
| Pow=Cs octanol /Cs water | Pow | log Pow |
| 564 mg/l / 3.9 mg/l | 144.6 | 2.16 |
Description of key information
The purpose of the study was determination of the partition coefficient n-octanol / water of the test item according to the European Commission Regulation (EC) No.440/2008, A.8. partition coefficient n-octanol / water and OECD 107 and OECD 117, partition coefficient n-octanol/water were used to performed the experiment. Based on the findings of this study, the partition coefficent n-octanol/water of the test item at 20°C was determined to: Pow = 144.6, Log Pow = 2.16.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.16
- at the temperature of:
- 20 °C
Additional information
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