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EC number: 253-648-3 | CAS number: 37742-98-6
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 08 July - 28 November 2016
- 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:
- EU Method A.8 (Partition Coefficient)
- 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
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 4-bromo-2,2-diphenylbutyric acid
- EC Number:
- 253-648-3
- EC Name:
- 4-bromo-2,2-diphenylbutyric acid
- Cas Number:
- 37742-98-6
- Molecular formula:
- C16H15BrO2
- IUPAC Name:
- 4-bromo-2,2-diphenylbutanoic acid
- Test material form:
- solid: particulate/powder
- Details on test material:
- - Name of test material (as cited in study report): JNJ-1580774-AAA (T000835)
- Physical state: solid powder
- Appearance: slight beige
Constituent 1
- Specific details on test material used for the study:
- - Batch n°: I16BB1136
- Analytical purity: 99.3% (acid titration)
- Expiration date: 02 March 2017
- 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:
- 2.8
- Temp.:
- 20 °C
- pH:
- 2
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.7
- Temp.:
- 20 °C
- pH:
- 7
- Details on results:
- Using the Perrin calculation method for pKa, one acidic group with a pKa of 3.57 was identified.
Calculation method
The Pow of the test item was calculated to be 5.4 x 10³ (log Pow 3.7) using the Rekker calculation method.
Main study: HPLC method
pH 2 (unionised form)
The log Pow and Pow of the test item were found to be 2.8 and 6.4 x 10² respectively. The equation of the regression line was: log k’ = 0.472 x log Pow – 0.705 (r = 0.99, n = 12).
pH 7 (ionised form)
The log Pow and Pow of the test item were found to be 2.7 and 5.6 x 10² respectively. The equation of the regression line was: log k’ = 0.472 x log Pow – 0.685 (r = 0.997, n = 12).
Any other information on results incl. tables
Calculated pKa values of the test item
| Acidic | Basic | |
| RRRCCOOH | pKa 3.56 | None |
The Pow and log Pow value of the test item at pH 2 (unionised form) and pH 7 (ionised form) was:
| Test item | pH 2 | pH 7 | ||||
| Pow | log Pow | Area % | Pow | log Pow | Area % | |
| 6.4 x 10² | 2.8 | 93 | 5.6 x 10² | 2.7 | 92 | |
Applicant's summary and conclusion
- Conclusions:
- The HPLC method was applied for the determination of the partition coefficient (Pow) of JNJ-1580774AAA (T000835). The Pow and log Pow values of the test item at pH 2 (unionised form) were 6.4 x 10² and 2.8 and at pH 7 (ionised form) were 5.6 x 10² and 2.7 respectively.
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