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Diss Factsheets

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

Constituent 1
Chemical structure
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

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