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EC number: 942-705-4 | CAS number: 2151868-08-3
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: According to official guidelines
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 016
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Principles of method if other than guideline:
- Shake flast method: Test item is partitioned in a two-phase system of n-octanol and water. After phase separation, the concentration of the test item in both phases is determined by a suitable analytical method. The shake flask method can be used for test item with a log Pow value in the range of -2 to 4.
- GLP compliance:
- yes
- Type of method:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 2-[(1E)-2-[(1E)-2-chloro-1-{2-[(2E)-1,1-dimethyl-3-(4-sulfobutyl)-1H,2H,3H-benzo[e]indol-2-ylidene]ethylidene}-1H-inden-3-yl]ethenyl]-1,1-dimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indol-3-ium
- EC Number:
- 942-705-4
- Cas Number:
- 2151868-08-3
- Molecular formula:
- C49 H49 Cl N2 O6 S2
- IUPAC Name:
- 2-[(1E)-2-[(1E)-2-chloro-1-{2-[(2E)-1,1-dimethyl-3-(4-sulfobutyl)-1H,2H,3H-benzo[e]indol-2-ylidene]ethylidene}-1H-inden-3-yl]ethenyl]-1,1-dimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indol-3-ium
- Test material form:
- solid: particulate/powder
- Remarks:
- migrated information: powder
- Details on test material:
- Identification: V516690
Appearance: Brown to green powder (determined at WIL Research Europe)
Batch: V516690/AY
Purity/Composition: LC-MSpurity (Area% UV-VIS): 95.8% (Reference: PA064492)
Test item storage: At room temperature
Stable under storage conditions until 17 July 2016 (expiry date)
Molecular formula: C49H49ClN2O6S2
MW: 861.52
Constituent 1
Study design
- Analytical method:
- other: UPLC-MS/MS
Results and discussion
Partition coefficientopen allclose all
- Type:
- Pow
- Partition coefficient:
- 8.3
- Temp.:
- 20 °C
- pH:
- 7
- Type:
- log Pow
- Partition coefficient:
- 1.9
- Temp.:
- 20 °C
- pH:
- 7
- Details on results:
- The analysed concentration of the stock solution was 0.0289 g/L. Based on this the nominal quantity of the test item in the test samples was 0.0578 mg. The recoveries were determined according to this value.
The log Pow values were within the criterion range of ± 0.3 log units. Based on this, the Pow and log Pow of the test item is given as the mean value of all measurements.
No test item was detected in the pretreated samples from the blank mixture.
Any other information on results incl. tables
Table 8: Main Study - Pow of the test item
| Ratio n-octanol:water(v:v) | Analysed concentration | Pow | log Pow | pH | ||
| n-octanol(g/L) | water(g/L) | Individual | Mean | |||
| 1:11:22:1 | 0.009280.0082 10.01660.01560.0084 10.0073 1 | 0.000084 10.000081 10.0001560.0001980.0001600.000151 | 1.1 x 1021.0 x 1021.1 x 1027.9 x 1015.2 x 1015.2 x 101 | 1.1 x 1029.3 x 1015.0 x 101 | 2.02.02.01.91.71.7 | 7.17.1 7.17.17.17.1 |
| MeanStandard deviation | 8.3 x 1012.7 x 101 | 1.9 | ||||
1: Estimated value, calculated by extrapolation of the calibration curve
Table 9: Recoveries
Ratio n-octanol : water [v:v] |
Analysed quantity |
Recovery [%] |
||
n-octanol [mg] |
water [mg] |
total [mg] |
||
1:1 1:2 2:1 |
0.0557 0.0491 0.0663 0.0624 0.0671 0.0581 |
0.000511 0.000491 0.00124 0.00159 0.000642 0.000605 |
0.0562 0.0494 0.0676 0.0640 0.0680 0.0590 |
97 85 117 111 118 102 |
1: Estimated value, calculated by extrapolation of the calibration curve
Applicant's summary and conclusion
- Conclusions:
- The shake flask method at pH 7 was applied for the determination of the partition coefficient (Pow) of V516690.
The Pow value of the test item at 20°C was 8.3. It corresponds with a log Pow value of 1.9.
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