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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
20 February - 22 March 2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2018
Report date:
2018

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
flask method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
(2S,3S)-3-(ethoxycarbonyl)bicyclo[2.2.2]octan-2-aminium chloride
Cas Number:
1626394-43-1
Molecular formula:
C11H19NO2.HCl
IUPAC Name:
(2S,3S)-3-(ethoxycarbonyl)bicyclo[2.2.2]octan-2-aminium chloride
Test material form:
solid: particulate/powder
Details on test material:
- Physical state: powder
- Appearance: white powder
Specific details on test material used for the study:
- Batch n°: M16HD2757
- Analytical purity: 95.1% (determined by GC assay)
- Expiration date: 04 July 2018
- Storage condition: at room temperature

Study design

Analytical method:
high-performance liquid chromatography
mass spectrometry

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
-0.55
Temp.:
20 °C
pH:
7
Details on results:
Main study: shake flask method
The analysed concentration of the stock solution was 0.948 g/L. Based on this, the nominal quantity of the test item in the test samples was 1.90 mg. The recoveries were determined according to this value. The log Pow values were within the criterion range of ± 0.3 log units. Based on this, the Pow and log Pow of the test item is given as the mean value of all measurements. Detailed results are given in the table in the field 'Any other information on results incl. tables'.
The pH of the blank aqueous samples was 7.1.

Any other information on results incl. tables

 Ratio n-octanol:buffer pH 7 (v:v)   Analysed concentration
 n-octanol (g/L)  buffer pH 7 (g/L)
 Pow Pow (mean)  log Pow     pH     
 1:1  0.0774  0.264  2.9 E-1  3.0 E-1  -0.53  7.0
 1:1  0.0780  0.248  3.1 E-1    -0.50  7.0
 1:2  0.0676  0.214  3.2 E-1  3.1 E-1  -0.50 7.0
 1:2  0.0671 0.221  3.0 E-1    -0.52  7.0
 2:1  0.0812  0.337  2.4 E-1  2.4 E-1  -0.62  7.0
 2:1  0.0798  0.339  2.4 E-1    -0.63  7.0
 Mean      2.8 E-1    -0.55  
 Standard deviation      3.6 E-2      

Recovery was between 103 and 108%.

Applicant's summary and conclusion

Conclusions:
The shake flask method at pH 7 was applied for the determination of the partition coefficient (Pow) of JNJ-63756992-AAC (T003680). At pH 7, the test item is predicted to be in its non-ionised form. The Pow value of the test item at 20°C was 2.8 x 10^(-1). This corresponds to a log Pow value of -0.55.