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EC number: 222-225-5 | CAS number: 3391-83-1
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- The study was conducted between 16 November 2016 and 22 December 2016.
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 016
- Report date:
- 2016
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:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 11-oxahexadecan-16-olide
- EC Number:
- 222-225-5
- EC Name:
- 11-oxahexadecan-16-olide
- Cas Number:
- 3391-83-1
- Molecular formula:
- C15H28O3
- IUPAC Name:
- 1,7-dioxacycloheptadecan-8-one
- Test material form:
- liquid
Constituent 1
- Specific details on test material used for the study:
- Lot No.: VE00441526
Aspect: colourless liquid, may crystallize
Purity: 98.8% (major peak)
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.3
- Temp.:
- 35 °C
- pH:
- 7
- Remarks on result:
- other:
- Remarks:
- The determination was performed at 35 °C (temperature of the column) but the value obtained can be considered to represent the value at an unspecified, probably ambient temperature.
- Details on results:
- Under the conditions of the test, the chromatograms of the test substance show one peak at an average retention time of 8.457 minutes, corresponding to a partition coefficient (log value) of 4.3.
The determination was performed at 35 °C (temperature of the column), but the value obtained can be considered to represent the value at an unspecified, probably ambient temperature since no mention is made in the guidelines of the temperature at which the tabulated reference substances lo Pow values were determined. Partition coefficients of the test and reference substances are assumed to vary with the temperature in the same way.
Any other information on results incl. tables
Partition coefficient determination by reverse-phase HPLC
Reference substances |
Log Pow |
tR1 |
tR2 |
tRm |
k |
Log k |
Thiourea |
|
2.113 |
2.113 |
2.11 |
|
|
Benzyl alcohol |
1.1 |
2.604 |
2.602 |
2.60 |
0.232 |
-0.635 |
Benzene |
2.1 |
3.563 |
3.560 |
3.56 |
0.686 |
-0.164 |
Toluene |
2.7 |
4.301 |
4.297 |
4.30 |
1.035 |
0.015 |
1,4 -Dichlorobenzene |
3.4 |
5.181 |
5.175 |
5.18 |
1.451 |
0.162 |
Cumene |
3.7 |
6.055 |
6.048 |
6.05 |
1.864 |
0.270 |
1,2,4 -Trichlorobenzene |
4.2 |
7.525 |
7.525 |
7.52 |
2.559 |
0.408 |
| Fluoranthene | 5.1 |
11.495 |
12.474 |
12.48 |
4.908 |
0.691 |
tR1, tR2, tRm: Retention times (1stmeasurement, 2ndmeasurement, average).
K = (tR/t0)-1: Capacity factor
T0: “dead time”, i.e. retention time of thiourea
Linear regression parameters: log Pow = a*log k + b
Correlation coefficient r2= 0.9923
a = 3.1141
b = 2.8534
Test substance
|
|
tR |
k |
Log k |
Log Pow |
Musk R1 |
tR1 |
8.452 |
3.0000 |
0.4771 |
4.3 |
Musk R1 |
tR2 |
8.461 |
3.0043 |
0.4777 |
4.3 |
Musk R1 |
tRm |
8.457 |
3.0021 |
0.4774 |
4.3 |
Applicant's summary and conclusion
- Conclusions:
- Under the conditions of the test, the chromatograms of Musk R1 show one peak at an average retention time of 8.457 minutes, corresponding to a partition coefficient (log value) of 4.3.
- Executive summary:
The partition coefficient n-octanol/water of Musk R1 was determined by the Reverse Phase High Performance Liquid Chromatographic Method according to the OECD Guidelines for Testing of Chemicals, Method No. 117.
The result is: Partition coefficient n-octanol/water of Musk R1: LogPow = 4.3
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