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EC number: 928-779-0 | CAS number: -
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- Feb 17-19, 1999
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- Remarks:
- Given the purity of the test substance is not stated the reliability is with restrictions.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 1 999
- Report date:
- 1999
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- (adopted March 30, 1989)
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Version / remarks:
- (December 1992)
- GLP compliance:
- not specified
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 1-(3,5-dihydroxyphenyl)-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethan-1-one hydrobromide
- EC Number:
- 928-779-0
- Cas Number:
- 1178555-23-1
- Molecular formula:
- C18-H21-N-O4 x HBr
- IUPAC Name:
- 1-(3,5-dihydroxyphenyl)-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethan-1-one hydrobromide
- Test material form:
- solid: particulate/powder
Constituent 1
- Specific details on test material used for the study:
- Using a computer calculation program, the pKa values of the substance were calculated to be 5.1 (basic group) and 9.3 and 11.3 (both acidic groups). Based on this, it was decided to buffer the mobile phase at pH=8.
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.1
- Temp.:
- 24.5 °C
- pH:
- 8
- Remarks on result:
- other: major component
- Type:
- Pow
- Partition coefficient:
- 11
- Temp.:
- 24.5 °C
- pH:
- 8
- Remarks on result:
- other: major component
- Type:
- log Pow
- Partition coefficient:
- < 0.3
- Temp.:
- 24.5 °C
- pH:
- 8
- Remarks on result:
- other: minor component (impurities)
- Type:
- Pow
- Partition coefficient:
- < 2
- Temp.:
- 24.5 °C
- pH:
- 8
- Remarks on result:
- other: minor component (impurities)
- Details on results:
- refer to Any other information on results incl. tables
Any other information on results incl. tables
Determination of pKa values
Using a computer calculation program, the pKa values of the test substance were calculated to be 5.1 (basic group) and 9.3 and 11.3 (both acidic groups). Based on this, it was decided to buffer the mobile phase at pH=8.
HPLC method
In the HPLC chromatograms of the test substance, using detection at 210 nm, one large and two small test substance peaks were observed. It was assumed that the large peak derives from the major component of test substance whereas the small peaks derive from impurities. The first small peak eluted before the unretarded component.
The t0 was determined to be 0.959 minutes as a mean value of both measurements (i. e. 0.956 and 0.962 minutes). The mean values of the retention times, k' values, log k' values, log Pow and Pow values are summarized in table 1.
Table 1 Results of the test
| Substance | tr1 | k' | log k' | log Pow | Pow |
| Reference substance | |||||
| Ethylmethylketone | 1.76 | 0.832 | -0.080 | 0.3 | |
| Nitrobenzene | 5.95 | 5.200 | 0.716 | 1.9 | |
| Toluene | 13.55 | 13.13 | 1.11 | 2.7 | |
| Bromobenzene | 16.33 | 16.03 | 1.20 | 3.0 | |
| 1,4 -dichlorobenzene | 25.88 | 25.99 | 1.41 | 3.4 | |
| Biphenyl | 40.68 | 41.42 | 1.62 | 4.0 | |
| Test substance | |||||
| peak 1 | 0.863 | n.a. | n.a. | <0.32 | <2.0*100 |
| peak 2 | 1.01 | 0.053 | -1.27 | <0.32 | <2.0*100 |
| peak 3 (major component) | 2.89 | 2.017 | 0.30 | 1.13 | 1.1*101 |
1 Mean value of the retention times of both chromatograms.
2 Extrapolated from the regression line: log k' = 0.465 log Pow - 0.188 (r=0.998, n=6)
3 Interpolated from the regression line: log k' = 0.465 log Pow - 0.188 (r=0.998, n=6)
n.a. not applicable
Applicant's summary and conclusion
- Conclusions:
- The partition coefficient (n-octanol/water) of the major component of the test substance at 24.5 +- 0.5°C is 1.1x10^1 (log Pow = 1.1) and the partition coefficients (n-octanol/water) of the minor components of TH 1165 A Keton I are < 2.0x10^0 (log Pow = <0.3) at 24.5 +- 0.5°C.
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