Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
30 June 2017- 12 October 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
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
other: EU method A.24 (Partition coefficient - HPLC method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
1-((2-chlorophenyl)-N-methylcarbonimidoyl)cyclopentan-1-ol
EC Number:
641-894-8
Cas Number:
6740-87-0
Molecular formula:
C13H16ClNO
IUPAC Name:
1-((2-chlorophenyl)-N-methylcarbonimidoyl)cyclopentan-1-ol
Test material form:
solid
Specific details on test material used for the study:
- Batch n°: I17BB0589
- Analytical purity: 99.8%
- Expiration date: 12 February 2018 (retest date)
- Storage condition: In refrigerator (2-8°C) under argon

Study design

Analytical method:
high-performance liquid chromatography
photometric method

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
3.2
pH:
7
Remarks on result:
other: Column temperature was 35°C+/-1°C
Details on results:
Calculation method
The Pow of the test item was calculated to be 1.15E3 (log Pow 3.06) using the Rekker calculation method.
The following pKa values in the logarithm range of 1 - 14 for acidic and basic groups in the molecular structure of the test item were calculated:
Acidic group (RRRCOH): pKa of 15.34
Basic group (RC6H5C=NH2+): pKa of 5.1

Main study
In the chromatogram of the test solution, one test item peak was observed.
The equation of the regression line was: log k’ = 0.336 x log Pow – 0.821 (r = 0.994, n = 16).

Any other information on results incl. tables

Pow of the test item:

 Substance   tr,1 (min)   tr,2 (min)   mean tr (n=2)   log Pow   Pow
 Formamide (t0)  0.594 0.597  0.596     
 Benzyl alcohol  0.767 0.770    1.1   
 Nitrobenzene  0.949 0.953    1.9   
 Toluene 1.525  1.536    2.7   
 1,4-Dichlorobenzene  1.978 1.990    3.4   
 Biphenyl  2.671 2.687    4.0   
 Dibenzyl  4.474 4.497    4.8   
 Triphenylamine  8.278 8.304    5.7   
 4,4’-DDT  11.947 11.985    6.5   
 Test item  1.697 1.705  1.701  3.2  1.7 E3 

Applicant's summary and conclusion

Conclusions:
The HPLC method at pH 7 was applied for the determination of the partition coefficient (Pow) of JNJ-54433041-AAA (T003641). 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 1.7 x 10^(3). This corresponds to a log Pow value of 3.2.