Registration Dossier
Registration Dossier
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EC number: 608-497-1 | CAS number: 3056-13-1
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 15. april 2004 - 9. june 2004
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: well documented and reported study, conducted according to internationally accepted technical guideline. A GLP compliance statement and a Quality Assurance Statement is included in the report.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Report date:
- 2004
Materials and methods
Test guideline
- 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
- Reference substance name:
- [(2S,3R,5S)-3-[(4-methylbenzoyl)oxy]-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl 4-methylbenzoate
- EC Number:
- 608-497-1
- Cas Number:
- 3056-13-1
- Molecular formula:
- C26 H26 N2 O7
- IUPAC Name:
- [(2S,3R,5S)-3-[(4-methylbenzoyl)oxy]-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl 4-methylbenzoate
Constituent 1
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 4.4
- Temp.:
- 30 °C
- pH:
- 7
- Remarks on result:
- other: Decadic logarithm of the partition coefficient
Any other information on results incl. tables
Preliminary partition coefficient, estimated by an Atom/Fragment Contribution Method: log Pow = 3.9
Applicant's summary and conclusion
- Executive summary:
The objective of the study was to determine the partition coefficient (n-octanol/water) of the test substance for regulatory purposes.
Guidelines Directive 92/69/EEC, method A.8. OECD Guideline No. 117 for the testing of chemicals, adopted 30 March 1989
Method HPLC- method
Selection of pH The pH was adjusted to 7.0, because it was estimated from the dissociation constant (pKa of 9.5) that mainly undissociated test substance will occur at or below pH 8.5.
Results: Preliminary partition coefficient, estimated by an Atom/Fragment Contribution method: log POW: 3.9
Partition coefficient: log POW: 4.4 at 30.0 °C pH (buffered): 7.0
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