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Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
29 June 2017 - 14 September 2017
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2017
Report date:
2017

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to guideline
Guideline:
other: Guideline A.24: "Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography
Deviations:
no
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), 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:
2-chlorophenyl cyclopentyl ketone
EC Number:
229-802-0
EC Name:
2-chlorophenyl cyclopentyl ketone
Cas Number:
6740-85-8
Molecular formula:
C12H13ClO
IUPAC Name:
2-chlorophenyl cyclopentyl ketone
Test material form:
liquid
Details on test material:
- Name of test material (as cited in study reports): JNJ-54582034-AAA (T003642)
- Physical state: liquid
- Appearance: yellow liquid
Specific details on test material used for the study:
- Batch n°: I16KB4361
- Analytical purity: 98.4% (HPLC)
- Test item storage: In refrigerator (2-8°C), container flushed with argon
- Stable under storage conditions until: 19 Sep 2017 (retest date)

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
3.7
Temp.:
20 °C
pH:
7
Remarks on result:
other: The temperature was not determined but asummed to be 20°C
Details on results:
Calculation of the Pow
The Pow of the test item was calculated to be 1.2 E4 (log Pow 4.1) using the Rekker calculation method.

Calculation of the pKa
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
In the chromatogram of the test solution, one test item peak was observed.

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’ = 0.337 x log Pow – 0.808 (r = 0.995, 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
 Formamide (t0)  0.581  0.583  0.582  
 Benzyl alcohol  0.760  0.757    1.1
 Nitrobenzene  0.943  0.939   1.9 
 Toluene  1.526  1.515    2.7
 1,4-Dichlorobenzene  1.992  1.973    3.4
 Biphenyl  2.699  2.668    4.0
 Dibenzyl  4.551  4.485    4.8
 Triphenylamine  8.459  8.317    5.7
 4,4’-DDT  12.367  12.133    6.5

Test item

 2.188  2.184  2.186  3.7

Applicant's summary and conclusion

Conclusions:
The HPLC method was applied for the determination of the partition coefficient (Pow) of JNJ-54582034-AAA (T003642).

The Pow and log Pow of the test item at neutral pH were 5.1 E3 and 3.7 respectively.