Registration Dossier
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EC number: 695-268-4 | CAS number: 571188-59-5
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- Feb 2014 - May 2014
- Reliability:
- 1 (reliable without restriction)
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:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- other: methanol/buffer pH 7 or pH 9
Test material
- Reference substance name:
- tert-butyl 4-(6-aminopyridin-3-yl)piperazine-1-carboxylate
- Cas Number:
- 571188-59-5
- Molecular formula:
- C14H22N4O2
- IUPAC Name:
- tert-butyl 4-(6-aminopyridin-3-yl)piperazine-1-carboxylate
- Test material form:
- solid: bulk
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 1.8
- Temp.:
- 35 °C
- pH:
- ca. 7
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 1.6
- Temp.:
- 35 °C
- pH:
- ca. 9
- Details on results:
- Calculation of the Pow
The Pow of the test substance was calculated to be 4.9 (log Pow 0.69) using the Rekker calculation method.
Any other information on results incl. tables
Pow of the test substance - pH 7
| Substance | tr,1 [min] | tr,2 [min] | mean tr (n=2) | log Pow | Pow | Area % |
Formamide (t0) Benzylalcohol Nitrobenzene Toluene Bromobenzene 1,4-Dichlorobenzene Biphenyl Test substance |
0.554 0.722 0.887 1.407 1.463 1.819 2.437 0.874 |
0.556 0.719 0.889 1.410 1.466 1.821 2.440 0.875 |
0.555 0.875 |
1.1 1.9 2.7 3.0 3.4 4.0 1.8 |
6.2 × 101 |
100 |
Pow of the test substance - pH 9
| Substance | tr,1[min] | tr,2[min] | mean tr (n=2) | log Pow | Pow | Area % |
Formamide (t0) Benzylalcohol Nitrobenzene Toluene Bromobenzene 1,4-Dichlorobenzene Biphenyl Test substance |
0.587 0.706 0.840 1.312 1.365 1.655 2.125 0.799 |
0.587 0.710 0.845 1.316 1.369 1.660 2.130 0.800 |
0.587 0.800 |
1.1 1.9 2.7 3.0 3.4 4.0 1.6 |
4.2 × 101 |
100 |
Applicant's summary and conclusion
- Executive summary:
The HPLC method was applied for the determination of the partition coefficient (Pow) of LEE011-A2.
The Pow and log Pow value of the test substance at neutral pH and pH 9 was:
pH 7 pH 9 Pow log Pow Area % Pow log Pow Area % Test substance 6.2 × 101
1.8
100
4.2 × 101
1.6
100
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