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EC number: - | CAS number: -
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2021-03-30 to 2021-11-07
- 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:
- 2016
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 2004
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
- Version / remarks:
- 1996
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 4-chloro-N-[2-methoxy-4-(morpholin-4-yl)-5-nitrophenyl]pyrimidin-2-amine
- Cas Number:
- 2270944-70-0
- Molecular formula:
- C15H16ClN5O4
- IUPAC Name:
- 4-chloro-N-[2-methoxy-4-(morpholin-4-yl)-5-nitrophenyl]pyrimidin-2-amine
- Test material form:
- solid: particulate/powder
Constituent 1
- Specific details on test material used for the study:
- SOURCE OF TEST MATERIAL
- Batch (Lot) Number: I20CD1048
- Purity/Composition: 100%
- Purity test date : 2020-05-11
- Expiry date: 2022-03-22 (retest date)
- Physical Description: Light yellow to dark orange solid
STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: At room temperature
- Stability and homogeneity of the test material in the vehicle/solvent under test conditions and during storage: not indicated
- Stability in the medium, i.e. sensitivity of the test material to hydrolysis and/or photolysis: not indicated
- Solubility and stability of the test material in the solvent/vehicle and the exposure medium: not indicated
- Reactivity of the test material with the incubation material used (e.g. plastic ware): not indicated
TREATMENT OF TEST MATERIAL PRIOR TO TESTING
No treatment
OTHER SPECIFICS
- Purity/Composition correction factor: Yes, correction factor is 1.0
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.2
- Temp.:
- 35 °C
- pH:
- 7
- Remarks on result:
- other: Column temperature: 35°C +/- 1°C
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.3
- Temp.:
- 35 °C
- pH:
- 7
- Remarks on result:
- other: Column temperature 35°C +/- 1°C
- Details on results:
- Pow Calculation
The Pow of the test item was calculated to be 2.0 x 10^2 (log Pow 2.3) using the Rekker
calculation method.
pKa Values
No pKa values for acidic groups in the molecular structure of the test item in the logarithm
range of 1 - 14 were calculated.
The pKa values in the logarithm range of 1 - 14 for basic groups in the molecular structure of
the test item were calculated using the Perrin calculation method
HPLC Method
The results of the HPLC method are given in the Table 9. The calibration
curve of the log k’ of the reference substances as function of log Pow was calculated. The equation of the regression line was: log k’ = 0.336 x log Pow – 0.810 (r = 0.995, n = 18).
Any other information on results incl. tables
pKa Values of the test item
| Basic | |
RARN(R1R2) Pyrimidinium RARN(R1R2) | pKa 3.2 pKa 2.1 pKa 1.1 |
Pow of the Test Item
Substance
| Retention time min
|
log Pow |
Pow |
Mean peak area (%) | ||
tr,1 | tr,2 | mean | ||||
Formamide (to) Benzylalcohol Nitrobenzene Toluene I ,4-Dichlorobenzene Biphenyl I ,4-Trichlorobenzene Dibenzyl Triphenylamine 44' -DDT | 0.794 0.983 1.572 2.054 2.772 3.197 4.616 8.499 12.532 | 0.609 0.798 0.986 1.576 2.056 2.773 3.201 4.660 8.650 12.793 | 0.612 0.796 0.985 1.574 2.055 2.773 3.199 4.638 8.575 12.663 |
1.1 1.9 2.7 3.4 4.0 4.2 4.8 5.7 6.5 |
|
|
Test item — peak I Test item — peak 2 | 1.699 1.808 | 1.694 1.802 | 1.697 1.805 | 3.2 3.3 | 1.4 x 103 1.9 x 103 | 98 1.6 |
Applicant's summary and conclusion
- Conclusions:
- The HPLC method at neutral pH was applied for the determination of the partition coefficient
(Pow) of JNJ-73848242-AAA (T003901).
The Pow and log Pow values of the test item at neutral pH were:
Test item – peak 1: Pow1.4 x 10E+3; log Pow 3.2; mean peak area 98%
Test item – peak 2: Pow1.9 x 10E+3; log Pow 3.3; mean peak area 1.6%
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