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EC number: 618-843-3 | CAS number: 923604-57-3
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 17 August - 04 December 2015
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 016
- Report date:
- 2016
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
- Remarks:
- and the Rekker calculation method (preliminary estimation)
Test material
- Reference substance name:
- ethyl (1R,4R,6S,7Z,15R,17R)-17-({7-methoxy-8-methyl-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.0^{4,6}]octadec-7-ene-4-carboxylate
- EC Number:
- 618-843-3
- Cas Number:
- 923604-57-3
- Molecular formula:
- C37H46N4O6S
- IUPAC Name:
- ethyl (1R,4R,6S,7Z,15R,17R)-17-({7-methoxy-8-methyl-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.0^{4,6}]octadec-7-ene-4-carboxylate
- Test material form:
- solid
- Details on test material:
- - Name of test material (as cited in study reports): JNJ-38970191-AAA (T003009)
- Physical state: solid
- Appearance white solid
Constituent 1
- Specific details on test material used for the study:
- - Batch n°: I15AB0148
- Analytical purity: 97.8%
- Expiration date: 21 January 2017
- Storage condition: at room temperature
Study design
- Analytical method:
- high-performance liquid chromatography
- mass spectrometry
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- log Pow
- Partition coefficient:
- 6.7
- pH:
- 2
- Remarks on result:
- other: T not determined
- Key result
- Type:
- log Pow
- Partition coefficient:
- 7.6
- pH:
- 9
- Remarks on result:
- other: T not determined
- Details on results:
- Calculation method
Calculation of log Pow
The Pow of the test item was calculated to be 1.0 E+6 (logPow 6.0) using the Rekker calculation method.
Calculation of pKa values
A pKa of 17.51 was calculated for the acidic group RCONHR.
pKa values between -4.77 and 6.41 were calculated for 4 basic groups in the molecule.
Based on these pKa values, it was decided to perform the test both at pH 2.0 (partly ionised form) and pH 9.0 (unionised form).
Main study at pH 2
The equation of the regression line without benzo[ghi]perylene was log k' = 0.214 log Pow - 0.372 (r=0.98, n=12). The equation of the regression line with benzo[ghi]perylene was: log k’ = 0.297 log Pow – 0.728 (r=0.94, n=14).
Though the correlation coefficient of the curve with benzo[ghi]perylene was lower, it was selected to avoid calculation of the partition coefficient of the test item by extrapolation of the curve.
Main study at pH 9
The equation of the regression line without benzo[ghi]perylene was: log k’ = 0.255 log Pow – 0.599 (r=0.993, n=12). The equation of the regression line with benzo[ghi]perylene was: log k’ = 0.261 log Pow – 0.627 (r = 0.996, n=14). Because the correlation coefficient of the curve with benzo[ghi]perylene was higher, this curve was elected to calculate the partition coefficient of the test item.
Any other information on results incl. tables
Results - pH 2:
| Substance | tr,1 (min) | tr,2 (min) | Mean tr (min) | logPow |
| Formamide (t0 ) | 1.181 | 1.182 | 1.182 | |
| 1,4-Dichlorobenzene | 3.605 | 3.604 | 3.4 | |
| Biphenyl | 4.700 | 4.700 | 4.0 | |
| 1,2,4-Trichlorobenzene | 5.617 | 5.618 | 4.2 | |
| Dibenzyl | 6.752 | 6.755 | 4.8 | |
| Triphenylamine | 10.050 | 10.062 | 5.7 | |
| 4,4’-DDT | 12.470 | 12.490 | 6.5 | |
| Benzo[ghi]perylene | 52.051 | 52.078 | 7.2 | |
| Test item | 22.893 | 22.956 | 22.925 | 6.7 |
Results - pH 9:
| Substance | tr,1 (min) | tr,2 (min) | Mean tr (min) | logPow |
| Formamide (t0 ) | 1.646 | 1.644 | 1.645 | |
| 1,4-Dichlorobenzene | 4.552 | 4.541 | 3.4 | |
| Biphenyl | 5.846 | 5.831 | 4.0 | |
| 1,2,4-Trichlorobenzene | 6.711 | 6.693 | 4.2 | |
| Dibenzyl | 8.705 | 8.679 | 4.8 | |
| Triphenylamine | 14.800 | 14.750 | 5.7 | |
| 4,4’-DDT | 18.628 | 18.560 | 6.5 | |
| Benzo[ghi]perylene | 32.357 | 32.243 | 7.2 | |
| Test item | 39.834 | 39.821 | 39.828 | 7.6 (by extrapolation) |
Applicant's summary and conclusion
- Conclusions:
- The HPLC method was applied for the determination of the partition coefficient (Pow) of JNJ-38970191-AAA (T003009).
The Pow value of the test item was 5.2E6 at pH 2 (partly ionised form) and 4.3E7 at pH 9 (unionised form).
This corresponds to a log Pow value of 6.7 at pH 2 and a log Pow value of 7.6 at pH 9.
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