Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
September 18, 2007
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: The study has been performed according to EC and/or OECD guidelines and according to GLP principles.

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2007
Report date:
2007

Materials and methods

Test guidelineopen allclose all
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:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
tert-butyl N-[(1S,3S,4S)-4-hydroxy-4-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-[(2S,4S)-5-oxo-4-(propan-2-yl)oxolan-2-yl]-3-(propan-2-yl)butyl]carbamate
EC Number:
700-317-0
Cas Number:
934841-33-5
Molecular formula:
C30H49NO8
IUPAC Name:
tert-butyl N-[(1S,3S,4S)-4-hydroxy-4-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-[(2S,4S)-5-oxo-4-(propan-2-yl)oxolan-2-yl]-3-(propan-2-yl)butyl]carbamate
Details on test material:
- Name of test material (as cited in study report): SPP100 C6
- Molecular formula: C30H49NO8
- Molecular weight: 551.73
- Substance type: white, fine-crystallic powder
- Physical state: solid
- Analytical purity: 99.2% (HPLC, sum of isomers 1 and 2)
- Impurities (identity and concentrations):
significant impurities: sum of all impurities by HPLC: 0.8%
- solvent content:
Isopropyl acetate: 1.9% (w/w)
Methylcyclohexane: 5.8% (w/w)
- Lot/batch No.: HH-853.35Kr
- Stability/Expiration date of the lot/batch: December 2007

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
2.49
Temp.:
25 °C
pH:
6.9
Details on results:
Preliminary test: The test substance exists in its neutral form at neutral pH, and therefore no buffering is required. The log Pow was calculated to be 3.77. Based on this estimation the HPLC method was chosen to perform the main test.

Applicant's summary and conclusion

Conclusions:
Using the HPLC method, the partition coefficient of SPP100 C6 was calculated to be:
log Pow = 2.49 +/- 0.42 at 25°C and pH 6.9.