Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
7 March - 16 September 2017
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:
liquid: viscous
Details on test material:
- Physical state: liquid (viscous)
- Appearance: clear viscous liquid
Specific details on test material used for the study:
- Batch n°: I16DB1991
- Analytical purity: 81.4 - 81.8%
- Expiration date: 7 June 2018
- Storage condition: at room temperature

Study design

Analytical method:
high-performance liquid chromatography
photometric method

Results and discussion

Partition coefficientopen allclose all
Key result
Type:
log Pow
Partition coefficient:
2.2
Temp.:
20 °C
pH:
7
Remarks on result:
other: value obtained from the major component present at 83 area% and therefore considered as the key value
Type:
log Pow
Partition coefficient:
2.5
Temp.:
20 °C
pH:
7
Remarks on result:
other: value obtained from the minor peak present at 1.6 area%
Type:
log Pow
Partition coefficient:
3
Temp.:
20 °C
pH:
7
Remarks on result:
other: value obtained from the minor peak present at 6.4 area%
Type:
log Pow
Partition coefficient:
3.2
Temp.:
20 °C
pH:
7
Remarks on result:
other: value obtained from the minor peak present at 4.5 area%
Type:
log Pow
Partition coefficient:
4.3
Temp.:
20 °C
pH:
7
Remarks on result:
other: value obtained from the minor peak present at 1.1 and 1.8 area%
Type:
log Pow
Partition coefficient:
5.2
Temp.:
20 °C
pH:
7
Remarks on result:
other: value obtained from the minor peak present at 1.5 area%
Details on results:
Calculation method
The Pow of the test item was calculated to be 4.5 x 10² (log Pow 2.7) using the Rekker calculation method.

No pKa values for acidic and basic groups in the molecular structure of the test item in the logarithm range of 1-14 were calculated.

Main study: HPLC method
In the chromatogram of the test solution, one major peak and several small test item peaks were observed. Only peaks with an area of > 1% are shown.
The results of the HPLC method show the calibration curve of the log k’ of the reference substances as function of log Pow. The equation of the regression line was: log k’ = 0.335 x log Pow – 0.812 (r = 0.995, n = 16).

Applicant's summary and conclusion

Conclusions:
The HPLC method at neutral pH was applied for the determination of the partition coefficient (Pow) of JNJ-17337073-AAA (T001598).

The Pow value of the test item at 20°C was 1.5 x 10² (obtained from the major component present at 83 area%). This corresponds to a log Pow value of 2.2.