Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

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.