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EC number: 265-742-1 | CAS number: 65405-72-3
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- The study was conducted between 22 May 2014 and 25 June 2014.
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- 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
- Specific details on test material used for the study:
- Lot No.: SC00011126
Purity: 95.9% (sum of 4 isomers)
Aspect: colourless to pale yellow liquid - Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 4.2
- Temp.:
- 35 °C
- pH:
- 7
- Remarks on result:
- other: 2% relative peak area
- Type:
- log Pow
- Partition coefficient:
- 4.9
- Temp.:
- 35 °C
- pH:
- 7
- Remarks on result:
- other: 8% relative peak area
- Type:
- log Pow
- Partition coefficient:
- 5
- Temp.:
- 35 °C
- pH:
- 7
- Remarks on result:
- other: 80% relative peak area
- Type:
- log Pow
- Partition coefficient:
- 5.3
- Temp.:
- 35 °C
- pH:
- 7
- Remarks on result:
- other: 10% relative peak area
- Details on results:
- The chromatograms of Oxyoctaline Formate show four main peaks at average retention times of 9.49 minutes (2.5 % relative peak area); 14.72 minutes (8.2 % relative peak area); 15.74 minutes (79.4% relative peak area) and 19.01% relative peak areas corresponding to partition coefficients (log value) of 4.2, 4.9, 5.0 and 5.5. Therefore partition coefficients n-octanol/water of Oxyoctaline Formate: log Pow = 4.2, 4.9, 5.0 and 5.3
- Conclusions:
- The chromatograms of Oxyoctaline Formate show four main peaks at average retention times of 9.49 minutes (2.5 % relative peak area); 14.72 minutes (8.2 % relative peak area); 15.74 minutes (79.4% relative peak area) and 19.01% (10.0% relative peak area), corresponding to partition coefficients (log value) of 4.2, 4.9, 5.0 and 5.3
Therefore:
Partition coefficients n-octanol/water of Oxyoctaline Formate: log Pow = 4.2; 4.9; 5.0 and 5.3 - Executive summary:
The partition coefficient n-octanol/water of Oxyoctaline Formate was determined by Reverse Phase High Performance Liquid Chromatographic method according to the OECD Guidelines for Testing of Chemicals, Method No. 117.
The result is:
Partition coefficients n-octanol/water of Oxyoctaline Formate: Log Pow = 4.2; 4.9; 5.0 and 5.3
Reference
PARTITION COEFFICIENT DETERMINATION BY REVERSE-PHASE HPLC
Reference substance |
Log PoW |
tR1 |
tR2 |
tRm |
k |
Log k |
Thiourea |
|
2.060 |
2.060 |
2.06 |
|
|
Benzyl alcohol |
1.1 |
2.561 |
2.560 |
2.56 |
0.243 |
-0.614 |
Benzene |
2.1 |
3.881 |
3.880 |
3.88 |
0.884 |
-0.054 |
Toluene |
2.7 |
4.941 |
4.938 |
4.94 |
1.398 |
0.145 |
1,4 -Dichlorobenzene |
3.4 |
6.207 |
6.203 |
6.21 |
2.012 |
0.304 |
Cumene |
3.7 |
7.651 |
7.646 |
7.65 |
2.713 |
0.433 |
1,2,4-Trichlorobenzene |
4.2 |
9.562 |
9.555 |
9.56 |
3.640 |
0.561 |
Fluoranthene |
5.1 |
16.459 |
16.441 |
16.45 |
6.985 |
0.8444 |
| Triphenylamine | 5.7 | 20.543 | 20.527 | 20.54 | 8.968 | 0.953 |
tR1, tR2, tRm : retention times (1 rst measurement, 2nd measurement, 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
r = 0.9867
a = 2.9778
b = 2.5425
Test substance: Oxyoctaline formate
|
tR1 |
tR2 |
tRm |
k |
Log k |
Log Pow |
Peak 1 |
9.488 |
9.489 |
9.49 |
3.6061 |
0.5570 |
4.2 |
Peak 2 |
14.723 |
14.712 |
14.72 |
6.1444 |
0.7885 |
4.9 |
Peak 3 |
15.742 |
15.732 |
15.74 |
6.6393 |
0.8221 |
5.7 |
| Peak 4 | 19.017 | 19.010 | 19.01 | 8.2299 | 0.9154 | 5.3 |
The determination was performed at 35 °C (temperature of the column), but the value obtained above 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 log Pow values were determined. Partition coefficients of the test and reference substances are assumed to vary with temperature in the same way.
Description of key information
The chromatograms of Oxyoctaline Formate show three peaks with relative peak areas (in brackets) of more than 5 %, at average retention times of 14.72 minutes (~8 %), 15.74 minutes (~80 %), and 19.01 minutes (~10 %). These peaks can be assigned to the three isomers of OXYOCTALINE FORMATE. An assignment of a fourth minor peak (RT 9.49 minutes, ~2.5%) peak, is attributed to 2,4a,5,8a-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphalen-1-ol (Oxyoctaline alcohol) which is an identified impurity in the registered substance. The retention times of 9.49 minutes, 14.72 minutes, 15.74 minutes and 19.01 minutes correspond to partition coefficients of 4.2, 4.9, 5.0 and 5.3, respectively. Therefore:
Partition coefficients n-octanol/water of OXYOCTALINE FORMATE: log Pow = 4.9, 5.0 and 5.3
Partition coefficients n-octanol/water of impurity, 2,4a,5,8a-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphalen-1-ol: log Pow = 4.2
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5
- at the temperature of:
- 35 °C
Additional information
The Partition Coefficient n-octanol/water of oxyoctaline formate was determined by Reverse Phase High Performance Liquid Chromatographic method according to the OECD Guidelines for Testing of Chemicals, Method No. 117. The determination was performed at 35°C (column temperature), however the values can be considered to represent the values at an unspecified, probably ambient temperature since no mention is made in the guidelines of the temperature at which the tabulated reference substances log Kow values were determined. Partition coefficients of the test and reference substances are assumed to vary with temperature in the same way. Since a single value is required for the chemical safety assessment, the value corresponding to the largest peak in the HPLC chromatogram (80% rpa) has been selected as the key value.
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