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EC number: 222-782-4 | CAS number: 3612-20-2
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 15 February 2017 to 12 May 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
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:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: EC no. 2016/266, Part A: "Methods for the Determination of Physico-Chemical Properties, Guideline A.24: "Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method"
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 1-benzyl-4-piperidone
- EC Number:
- 222-782-4
- EC Name:
- 1-benzyl-4-piperidone
- Cas Number:
- 3612-20-2
- Molecular formula:
- C12H15NO
- IUPAC Name:
- 1-benzylpiperidin-4-one
- Test material form:
- liquid
- Details on test material:
- - Identification: JNJ-728195-AAA
- Physical state: liquid
- Appearance: clear yellowish liquid
Constituent 1
- Specific details on test material used for the study:
- - Batch n°: I15EB2027
- Analytical purity: 99.6% (based on base titration)
- Expiration date: 2017-07-25
- Storage condition: at room temperature
Study design
- Analytical method:
- high-performance liquid chromatography
- photometric method
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.1
- Temp.:
- 20 °C
- pH:
- 9
- Details on results:
- Calculation of the Pow
The Pow of the test item was calculated to be 1.4 x 10^1 (log Pow 1.1) using the Rekker calculation method.
Calculation of the pKa
No pKa values for acidic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated.
For basic groups, a pKa of 6.8 was calculated.
Main study
In the UPLC-UV chromatogram of the test solution one test item peak was observed. The equation of the regression line was: log k' = 0.486 x log Pow - 0.887 (r=0.997, n=12).
Applicant's summary and conclusion
- Conclusions:
- The HPLC method was applied for the determination of the partition coefficient (Pow) of JNJ-728195-AAA (T000015).
The Pow value of the test item at 20°C was 1.1 x 10^(2). This corresponds to a log Pow value of 2.1.
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