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EC number: 211-820-5 | CAS number: 698-76-0
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- from 23 April 2018 to 01 June 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- other: EU method A.24 (Partition coefficient (n-octanol / water), 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 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Version / remarks:
- 1996
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Tetrahydro-6-propyl-2H-pyran-2-one
- EC Number:
- 211-820-5
- EC Name:
- Tetrahydro-6-propyl-2H-pyran-2-one
- Cas Number:
- 698-76-0
- Molecular formula:
- C8H14O2
- IUPAC Name:
- tetrahydro-6-propyl-2H-pyran-2-one
- Test material form:
- liquid
- Details on test material:
- Appearance: Clear colourless to pale yellow liquid
Storage: In refrigerator (2-8°C)
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.7
- Temp.:
- 20 °C
- Remarks on result:
- other: Result for the peak with area of 98%. Unbuffered mobile phase.
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.8
- Temp.:
- 20 °C
- Remarks on result:
- other: Result for the peak with area of 1.9%. Unbuffered mobile phase.
- Details on results:
- - Retention times of reference substances used for calibration: see table below;
- Details of fitted regression line: log k' = 0.625 x log Pow – 0.45 (r = 0.998, n= 12);
- Chromatograms and graph of regression line attached;
- The UPLC chromatogram of the test item showed one major peak (98%) and one small peak (1.9%).
- The log Pow for the major peak was reported as the log Pow of the substance.
- Average retention data for the test item: see table below;
- The value of log Pow obtained from duplicate measurements was within ± 0.1 log units.
Any other information on results incl. tables
Table: Results Partition coefficient n-octanol-water (HPLC method)
Substance |
Retention time (min) |
log Pow |
Pow |
Peak area |
||
RT1 |
RT2 |
mean |
||||
Formamide (t0) |
0.623 |
0.626 |
0.625 |
|
|
|
2-Butanone |
0.944 |
0.945 |
|
0.3 |
|
|
Benzylalcohol |
1.834 |
1.837 |
|
1.1 |
|
|
Nitrobenzene |
3.716 |
3.718 |
|
1.9 |
|
|
Toluene |
12.221 |
12.224 |
|
2.7 |
|
|
Bromobenzene |
16.013 |
16.025 |
|
3.0 |
|
|
1,4-Dichlorobenzene |
30.467 |
30.469 |
|
3.4 |
|
|
Test item – major component |
3.295 |
3.299 |
3.297 |
1.7 |
54 |
98 |
Test item – minor component |
3.514 |
3.518 |
3.516 |
1.8 |
62 |
1.9 |
Remark: the log Pow values of the reference substances are as mentioned in OECD TG 117.
Applicant's summary and conclusion
- Conclusions:
- The log Pow of the substance at neutral pH and 20°C was determined to be 1.7 (Pow = 54).
- Executive summary:
The partition coefficient (n-octanol/water) of the substance was determined using the HPLC method. The study was performed in accordance with EC A.8, OECD 117 and OPPTS 830.7570 and in compliance with GLP.
Formamide was used as unretained substance. For the construction of the regression line, 6 references substances with known log Pow values (at 20°C) ranging from 0.3 to 3.4 were used.
Duplicate injections of unretained substance, reference substances and test item were made on an UPLC-UV (210 nm) system. The mobile phase was 40/60 (v/v) methanol/water. Each chromatogram of the test item showed one large (98%) and a small substance peak (1.9%).
The log Pow values for the two peaks were calculated from the regression line to be 1.7 and 1.8, resp. It is assumed that the peak at 98% is from the main constituent of the substance.
The log Pow of the substance at neutral pH and 20°C was therefore concluded to be 1.7 (Pow = 54).
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