Registration Dossier
Registration Dossier
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EC number: 276-470-8 | CAS number: 72208-20-9
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:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 015
- Report date:
- 2015
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Version / remarks:
- 1995
- GLP compliance:
- no
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 2-[2-[4-[(2-cyanoethyl)methylamino]phenyl]vinyl]-1,3,3-trimethyl-3H-indolium dihydrogen phosphate
- EC Number:
- 276-471-3
- EC Name:
- 2-[2-[4-[(2-cyanoethyl)methylamino]phenyl]vinyl]-1,3,3-trimethyl-3H-indolium dihydrogen phosphate
- Cas Number:
- 72208-21-0
- Molecular formula:
- C23H26N3.H2O4P
- IUPAC Name:
- 2-(2-{4-[(2-cyanoethyl)(methyl)amino]phenyl}vinyl)-1,3,3-trimethyl-3H-indolium dihydrogen phosphate
- Test material form:
- solid: particulate/powder
Constituent 1
Study design
- Analytical method:
- photometric method
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- ca. -1.744
- Temp.:
- 20 °C
- pH:
- ca. 3.05
- Details on results:
- Concentration of substance in octanol and aqueous phases was determined in duplicate. At 20 °C and pH 3.05, average Pow is 0.0182 and average log Pow is -1.7442.
Any other information on results incl. tables
At 96 h, values reached equilibrium, and so this value was considered for final calculations making duplicate determinations of every ratio o/w.
Concentration of mother solution: W1 = 0.0405 g / 100 ml= 0.4050 g/l
| ratio o/w | water phase | n-octanol phase | Pow | log Pow | average log Pow |
| c (g/l) | c (g/l) | ||||
| 70/30 | 0.4017 | 0.0076 | 0.0189 | -1.723690 | -1.7237 |
| 70/30 | 0.4017 | 0.0076 | 0.0189 | -1.723690 | |
| 50/50 | 0.3969 | 0.0081 | 0.0205 | -1.688420 | -1.6884 |
| 50/50 | 0.3969 | 0.0081 | 0.0205 | -1.688420 | |
| 30/70 | 0.3920 | 0.0056 | 0.0142 | -1.846904 | -1.8204 |
| 30/70 | 0.3904 | 0.0063 | 0.0161 | -1.793946 | |
| pH of test solution | 3.05 | ||||
| average Pow | 0.0182 | average log Pow | -1.7442 | ||
| std. dev. Pow | 0.0027 | std. dev. log Pow | 0.068 | ||
Applicant's summary and conclusion
- Conclusions:
- Pow = 0.0182 and log Pow = -1.7442 at 20 °C at pH 3.05.
- Executive summary:
Method
Flask shaking method.
Three ratios of n-octanol/test solution were prepared and kept in shake flasks. These were shooked and kept in a thermostatic bath at 20 °C. Solutions were measured in absorbance mode with UV-vis spectrophotometer and the equilibrium values (after 96 h) were considered for final calculations.
Results
Pow = 0.0182 and log Pow = -1.7442 at 20 °C at pH 3.05.
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