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Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
16 December 2005 - 13 February 2006
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: The study was conducted in GLP compliance and in accordance with several internationally established guidelines (OECD, EEC, EPA, see below).

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2006
Report date:
2006

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
GLP compliance:
yes (incl. QA statement)
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
-
EC Number:
480-420-2
EC Name:
-
Cas Number:
144702-27-2
Molecular formula:
C33 H29 N5
IUPAC Name:
4'-{[4-methyl-6-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-propyl-1H-1,3-benzodiazol-1-yl]methyl}-[1,1'-biphenyl]-2-carbonitrile
Details on test material:
- Name of test material (as cited in study report): BIBR 277 Nitril
- Molecular formula (if other than submission substance): C33H29N5
- Molecular weight (if other than submission substance): 495.6 g/mol
- Structural formula attached as image file (if other than submission substance): see reference substance
- Physical state: solid; slight yellowish
- Analytical purity: 99.7 %
- Purity test date: 17. october 2005
- Lot/batch No.: T02/03
- Expiration date of the lot/batch: april 2006
- Storage condition of test material: at room temperature, dark and dry

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficientopen allclose all
Type:
Pow
Partition coefficient:
245 602
Temp.:
20 °C
Type:
log Pow
Partition coefficient:
5.39
Temp.:
20
Type:
Pow
Partition coefficient:
1 781
Temp.:
20 °C
pH:
3
Type:
log Pow
Partition coefficient:
3.24
Temp.:
20
pH:
3

Any other information on results incl. tables

measured partition coefficients of BIBR 277 Nitril octanol/water:

 ratio of solvents (octanol/water)     Partition coefficient     Log partition coefficient   
 Pow  mean  Log Pow  Mean
 1:10        216795  238106        5.34  5.37      
 285275  5.46
 212247  5.33
 1:5        287171  281227        5.46  5.45      
 259802  5.41
 296709  5.47
 1:20        194502  217475        5.29  5.33      
 252121  5.40
 205800  5.31
 Mean all +- 95% confidence interval    245602 +-80818    5.39 +-0.14
 RSD%    13    1

measured partition coefficient of BIBR 277 Nitril in octanol buffer (pH 3)

 ratio of solvents (octanol/water)     partition coefficient     Log partition coefficient   
 Pow  Mean  Log Pow  Mean
 1:10        1686  1665        3.23  3.22      
 1576  3.20
 1733  3.24
 1:5        2236  2213        3.35  3.34      
 2065  3.31
 2337  3.37
 1:20        1398  1466        3.15  3.17
 1456  3.16  
 1544  3.19  
 Mean all +- 95 % confidence interval    1781 +- 960    3.24 +- 0.23
 RSD%    22    3

Applicant's summary and conclusion

Conclusions:
In conclusion, the octanol/water partition coefficient of log Kow 5.39 at 20°C and 3.24 at pH 3 and 20°C was obtained for BIBR 277 Nitril using the shake-flask method.