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EC number: 808-234-2 | CAS number: 1211443-61-6
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 25 Feb - 07 Mar 2014
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 014
- Report date:
- 2014
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Version / remarks:
- May 31, 2008
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- April 13, 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
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 2-chloro-7-cyclopentyl-N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
- Cas Number:
- 1211443-61-6
- Molecular formula:
- C14 H17 Cl N4 O
- IUPAC Name:
- 2-chloro-7-cyclopentyl-N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
Constituent 1
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 2.4
- Temp.:
- 20 °C
- pH:
- 7
Any other information on results incl. tables
Calculation method
The POW of the test substance was calculated to be 45 (log POW = 1.65) using the Rekker calculation method.
No pKa values for acidic and basic groups in the molecular structure of the test substance in the logarithm range of 1 - 14 were calculated.
HPLC Method
In the chromatogram of the test solution one major peak of the test substance and several small impurities were observed.
The results of the HPLC method are given in the following table:
Substance |
tr,1 [min] |
tr,2 [min] |
mean tr(n=2) |
log POW |
POW |
Area % |
Formamide (t0) |
0.605 |
0.607 |
0.606 |
|
|
|
Ethylmethylketone |
0.713 |
0.712 |
|
0.3 |
|
|
Benzylalcohol |
0.790 |
0.784 |
|
1.1 |
|
|
Nitrobenzene |
0.976 |
0.970 |
|
1.9 |
|
|
Toluene |
1.580 |
1.572 |
|
2.7 |
|
|
Bromobenzene |
1.641 |
1.633 |
|
3.0 |
|
|
1,4-Dichlorobenzene |
2.045 |
2.040 |
|
3.4 |
|
|
Dibenzyl |
4.657 |
4.607 |
|
4.8 |
|
|
Test substance |
1.230 |
1.226 |
1.228 |
2.4 |
2.7E2 |
99.6 |
Impurity 1 |
1.388 |
1.387 |
1.388 |
2.7 |
5.1E2 |
0.11 |
Impurity 2 |
3.643 |
3.636 |
3.640 |
4.3 |
2.1E4 |
0.26 |
The equation of the regression line was: log k’ = 0.363 × log POW - 0.873 (r = 0.995, n = 14).
Conclusion
The POW and log POW value of the test substance and impurities at pH 7 were:
|
POW |
log POW |
Area % |
Test substance |
2.7E2 |
2.4 |
99.6 |
Impurity 1 |
5.1E2 |
2.7 |
0.11 |
Impurity 2 |
2.1E4 |
4.3 |
0.26 |
Applicant's summary and conclusion
- Conclusions:
- The octanol-water partition coefficient of the substance was measured to be log Pow = 4.3 at pH 7.
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