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EC number: 255-207-0 | CAS number: 41078-70-0
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 01 February 2017 - 13 July 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - 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 (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 3-(2-chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
- EC Number:
- 255-207-0
- EC Name:
- 3-(2-chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
- Cas Number:
- 41078-70-0
- Molecular formula:
- C11H11ClN2O
- IUPAC Name:
- 3-(2-chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
- Test material form:
- solid: particulate/powder
- Details on test material:
- - Name of test material (as cited in study report): JNJ-559728-AAA (T001250)
- Physical state: solid (powder)
- Appearance: White powder
Constituent 1
- Specific details on test material used for the study:
- - Batch n°: I16DB2043
- Analytical purity: 99% (based on base titration assay)
- Expiration date: 25 April 2020
- 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:
- 1.9
- Temp.:
- 20 °C
- pH:
- 7
- Details on results:
- Calculation method
The Pow of the test item was calculated to be 7.4E-1 (log Pow 1.9) using the Rekker calculation method.
Using the Perrin calculation method, one basic group (2-imino-pyridine) was identified in the substance with a pKa value of 12.48.
Main study
In the chromatogram of the test solution, one test item peak was observed.
The results of the HPLC method show 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’ = 0.366 ´ log Pow – 0.873 (r = 0.993, n = 12).
Detailed results are given in the table in the field 'Any other information on results incl. tables'.
Any other information on results incl. tables
Substance |
tr,1 |
tr,2 |
mean tr |
log Pow |
Pow |
|
|
|
|
|
|
Formamide (t0) |
0.554 |
0.551 |
0.553 |
|
|
|
|
|
|
|
|
Benzylalcohol |
0.726 |
0.727 |
|
1.1 |
|
Nitrobenzene |
0.899 |
0.902 |
|
1.9 |
|
Toluene |
1.444 |
1.454 |
|
2.7 |
|
Bromobenzene |
1.881 |
1.897 |
|
3.4 |
|
1,4-Dichlorobenzene |
2.546 |
2.574 |
|
4.0 |
|
Biphenyl |
2.929 |
2.960 |
|
4.2 |
|
1,2,4-Trichlorobenzene |
|
|
|
|
|
|
|
|
|
|
|
Test item |
0.910 |
0.910 |
0.910 |
1.9 |
7.4x101 |
|
|
|
|
|
|
Applicant's summary and conclusion
- Conclusions:
- The HPLC method was applied for the determination of the partition coefficient (Pow) of JNJ-559728-AAA (T001250).
The Pow and log Pow value of the test item at pH 7 7.4x10(1). This corresponds to a log Pow value of 1.9
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