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EC number: 211-915-1 | CAS number: 710-04-3
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- from 03 November 2014 to 10 November 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:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 2004
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Version / remarks:
- 2008
- 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 (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 6-hexyltetrahydro-2H-pyran-2-one
- EC Number:
- 211-915-1
- EC Name:
- 6-hexyltetrahydro-2H-pyran-2-one
- Cas Number:
- 710-04-3
- Molecular formula:
- C11H20O2
- IUPAC Name:
- 6-hexyltetrahydro-2H-pyran-2-one
- Test material form:
- liquid
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.9
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: result for the peak with area of 87.6%.
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: result for the peak with area of 12.4%
- Details on results:
- - Retention times of reference substances used for calibration: see table below;
- Details of fitted regression line: log k' = 2.5719 x log Pow + 2.588 (r = 0.982, n=12);
- Chromatograms and graph of regression line attached;
- The chromatogram of the test item showed one major peak (88%) with (mean) RT of 4.67 minutes and one smaller peak (12%) with (mean) RT of 4.99 minutes.
- 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)
Reference substances |
log Pow |
RT1 |
RT2 |
RT (mean) |
k |
log k |
Thiourea Benzylalcohol Benzene Toluene 1,4-Dichlorbenzene Cumene
1,2.4-Trichlorobenzene |
1.1
2.1
2.7
3.4
3.7
4.2 |
2.060
2.510
3.801
4.833
6.056
7.467
9.335 |
2.061
2.511
3.804
4.836
6.058
7.469
9.339 |
2.06
2.51
3.80
4.83
6.06
7.47
9.34 |
0.218
0.845
1.346
1.940
2.624
3.531 |
-0.661
-0.073
0.129
0.288
0.419
0.548 |
Applicant's summary and conclusion
- Conclusions:
- The log Pow of the substance at pH 7 and 20°C is 2.9.
- 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.
Thiourea 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 1.1 to 4.2 were used.
Duplicate injections of unretained substance, reference substances and test item were made on an HPLC-RI system. The mobile phase was 75/25 (v/v) methanol/buffer pH 7. The chromatogram of the test item showed one major (88%) and one smaller (12%) peak.
The log Pow values for the two peaks were calculated from the regression line to be 2.9 and 3.0, resp. It is assumed that the peak at 88% is from the main constituent of the substance.
The log Pow of the substance at pH 7 and 20°C was therefore concluded to be 2.9.
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