Registration Dossier
Registration Dossier
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EC number: 610-388-9 | CAS number: 478945-46-9
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- From 2004-04-21 to 2004-06-23
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 004
- Report date:
- 2004
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 1,5-dimethyl 3-methyl-9-oxo-2,4-bis(pyridin-2-yl)-7-[(pyridin-2-yl)methyl]-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate dichloroiron hydrate
- EC Number:
- 610-388-9
- Cas Number:
- 478945-46-9
- Molecular formula:
- C28H31N5O6FeCl2
- IUPAC Name:
- 1,5-dimethyl 3-methyl-9-oxo-2,4-bis(pyridin-2-yl)-7-[(pyridin-2-yl)methyl]-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate dichloroiron hydrate
- Test material form:
- solid: particulate/powder
Constituent 1
- Specific details on test material used for the study:
- SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: S2539801
- Expiration date of the lot/batch:
- Purity test date: 2004-11-12
RADIOLABELLING INFORMATION (if applicable) no
STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
ambient/dark
TREATMENT OF TEST MATERIAL PRIOR TO TESTING: no
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- Pow
- Partition coefficient:
- 0.001
- Temp.:
- 20.6 °C
- pH:
- 7.5
- Key result
- Type:
- log Pow
- Partition coefficient:
- -3.04
- Temp.:
- 20.6 °C
- pH:
- 7.5
- Details on results:
- Preliminary estimates:
Approx. solubility in n-octanol: <16.0 mg/l
Approx. solubility in water: 1.39E+5 mg/l
Approx. Pow: <1.15E-4
LogPow: <-3.94
Any other information on results incl. tables
|
Mean Pow: 9.09E-4, LogPow: -3.04, standar deviation: 1.05E-4
Validation: the linearity of the detector response with respect to concentration was assessed over the nominal concentration range of 0 to 200 mg/l for the aqueous sample matrix and to 0 to 20 mg/l for the organic matrix. Both linearities were satisfactory with correlation coefficients of 0.997 and 0.998 respectively.
The n-octanol saturated water was adjusted to pH 7.5 to ensure the test material was partitioned at an environmentally relevant pH.
Applicant's summary and conclusion
- Conclusions:
- The partition coefficient of the test material has been determined to be 9.09E-4 at 20.6+/-1.0°C, logPow=-3.04.
- Executive summary:
The purpose of the study was to determine the n-octanol water partition coefficient according to A8 method and following GLP. The shake-flask method was used. The partition coefficient of the test material has been determined to be 9.09E-4 at 20.6+/-1.0°C, logPow=-3.04.
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