Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
01 February 2018 - 13 April 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:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Qualifier:
according to
Guideline:
other: EU method A.24 (Partition coefficient - HPLC method)
Deviations:
no
Qualifier:
according to
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
HPLC method
Partition coefficient type:
octanol-water

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
solid: particulate/powder
Details on test material:
- Name of the test material (as cited in study reports): JNJ-63757109-AAA (T003690)
- Physical state: solid (powder)
- Appearance: white to slightly yellow power
Specific details on test material used for the study:
- Batch n°: I17BD0751
- Analytical purity: 99.9 % (titration)
- Expiration date: 24 February 2019

Study design

Analytical method:
high-performance liquid chromatography
photometric method

Results and discussion

Partition coefficientopen allclose all
Key result
Type:
log Pow
Partition coefficient:
3.9
Temp.:
20 °C
pH:
7
Type:
log Pow
Partition coefficient:
5.4
Temp.:
20 °C
pH:
3
Details on results:
Calculation method
The Pow of the test item was calculated to be 3.8 E5 (log Pow 5.58) using the Rekker calculation method.
Using the Perrin calculation method to determine the pKa values in the logarithm range of 1-14, one acidic group was determined haveing a pKa of 5.13.
Main study
In the chromatograms of the test solutions, one test item peak was observed (6.553 min at pH3 and 2.344 min at pH7). The results of the HPLC method show a calibration curve of the log k' of the reference substances as function of log Pow. The equations of the regression lines were:
pH 3: log k' = 0.337 x log Pow - 0.819 (r=0.994, n=16)
pH 7: log k' = 0.334 x log Pow - 0.813 (r=0.994, n=16)

Applicant's summary and conclusion

Conclusions:
The HPLC method at pH 3 and pH 7 was applied for the determination of the partition coefficient (Pow) of JNJ-63757109-AAA (T003690).
The Pow value of the test item at pH 3 was 2.6 E5. This corresponds to a log Pow value of 5.4.
The Pow value of the test item at pH 7 was 7.2 E3. This corresponds to a log Pow value of 3.9.