Registration Dossier
Registration Dossier
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EC number: 627-199-2 | CAS number: 120728-10-1
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 01 Sep 2020 to 04 Dec 2020
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 021
- Report date:
- 2021
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- other: EC Guideline A.24. Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method
- Version / remarks:
- March 2016
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- April 2004
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Version / remarks:
- August 1996
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
Test material
- Reference substance name:
- 1-[(tert-butoxycarbonyl)amino]cyclobutane-1-carboxylic acid
- EC Number:
- 627-199-2
- Cas Number:
- 120728-10-1
- Molecular formula:
- C10H17NO4
- IUPAC Name:
- 1-[(tert-butoxycarbonyl)amino]cyclobutane-1-carboxylic acid
- Test material form:
- solid: particulate/powder
- Details on test material:
- Physical state: powder
Appearance: white powder
Constituent 1
- Specific details on test material used for the study:
- SOURCE OF TEST MATERIAL
- lot/batch number of test material: AC07N1912008
- Expiry date: 02 January 2021 (retest date)
- Physical Description: Almost white powder
- Purity: 98.9%
- Purity correction factor: 1.00
STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: At room temperature
- Stability under storage conditions: not indicated
- Stability under test conditions: not indicated
- Solubility and stability of the test item in the solvent/vehicle: not applicable
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1
- pH:
- 7
- Remarks on result:
- other: one test item peak was observed
- Details on results:
- Calculation method
Pow Calculation
The Pow of the test item was calculated to be 3.0E1 (log Pow 1.5) using the Rekker calculation method.
pKa Values
The pKa values in the logarithm range of 1 - 14 for acidic and basic groups in the molecular structure of the test item were calculated using the Perrin calculation method. Using this method, only an acidic group was identified with a pKa value of 3.44. As such, the test item was not expected to appreciably ionise at the environmentally relevant pH range (5-9).
HPLC method
The equation of the regression line was: log k’ = 0.352 x log Pow – 0.887 (r = 0.993, n = 12).
Applicant's summary and conclusion
- Conclusions:
- The HPLC method at neutral pH was applied for the determination of the partition coefficient (Pow) of JNJ-63543883-AAA (T003661).
The Pow and log Pow value of the test item at neutral pH were 1.0E1 and 1.0, respectively
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