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EC number: 946-886-0 | CAS number: -
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:
- 29 August 2017 - 07 September 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other:
- Remarks:
- This study was considered as reliable without restriction because it was conducted under GLP without deviation and with certificate of analysis included.
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- slow-stirring method
- Partition coefficient type:
- octanol-water
- Analytical method:
- gas chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 3
- Temp.:
- 25 °C
- Remarks on result:
- other: +/-1 °C
- Conclusions:
- The Partition Coefficients determined by the slow-stirring method at 25°C +/- 1°C for the 2 groups of constituents of ALPHA-3,3-TRIMETHYLCYCLOHEXANEMETHANOL MULTICONSTITUENT were:
log Pow,AV = 3.00 ± 0.01 for C7 isomers
log Pow,AV = 3.13 + 0.01 for C6 isomers
Therefore, the partition coefficient of the test item can be estimated at 3.00 at 25 °C +/- 1 °C. - Executive summary:
A study was performed to assess the partition coefficient of test item ALPHA-3,3-TRIMETHYLCYCLOHEXANEMETHANOL MULTICONSTITUENT by the slow stirring method.
Three determinations were carried out at 25 °C +/- 1 °C. 50 mL of octanol saturated with water containing 11 g/L of the test item were equilibrated with 500 mL of ultr-pure water saturated by octanol. Equilibrium was obtained when the observed log Pow reached a plateau. The test item concentrations were monitored in both phases by GC-FID. The chromatographic separation of two groups of constituents (C7 isomers and C6 isomers) allowed the calculation of a partition coefficient for each of these groups.
Based on the weighted average of the three determinations with the slow-stirring method, the partition coefficient determined at 25 °C +/- 1 °C for the 2 groups of constituents of ALPHA-3,3-TRIMETHYLCYCLOHEXANMETHANOL MULTICONSTITUENT were:
log Pow,AV = 3.00 + 0.01 for C7 isomers
log Pow,AV = 3.13 + 0.01 for C6 isomers
Therefore, the partition coefficient of the test item can be estimated at 3.00 at 25 °C +/- 1 °C.
Reference
Due to the chromatographic separation of the C6 and the C7 isomers, they will be treated separately in the following paragraphs. A log P value was calculated for each of these two isomers groups.
Experimental data:
C7 isomers:
The concentrations obtained in both phases and the corresponding log Pow are presented as a function of time during the three independent slow-stirring experiments in the following tables.
| Vessel 1 | ||||
| Sampling date | Water concentration (mg/L) | Octanol phase concentration (mg/L) | log Pow | |
| 30/08/2017 08:00 | 1.25 | 1311.0 | 3.02 | |
| 30/08/2017 14:00 | 1.35 | 1373.2 | 3.01 | |
| 31/08/2017 08:00 | 1.36 | 1353.8 | 3.00 | |
| 31/08/2017 13:00 | 1.37 | 1394.4 | 3.01 | |
| 31/08/2017 18:00 | 1.37 | 1324.5 | 2.98 | |
| 01/09/2017 08:00 | 1.46 | 1389.4 | 2.98 | |
01/09/2017 14:00 |
1.32 |
1250.8 |
2.98 |
|
04/09/2017 15:00 |
1.34 |
1276.9 |
2.98 |
|
05/09/2017 09:40 |
1.34 |
1404.8 |
3.02 |
|
05/09/2017 15:00 |
1.30 |
1548.3 |
3.08 | |
06/09/2017 10:00 |
1.40 |
1260.3 |
2.95 | |
06/09/2017 16:30 |
1.45 |
1301.2 |
2.95 | |
| Vessel 2 | |||
| Sampling date | Water phase concentration (mg/L) | Octanol phase concentration (mg/L) | log Pow |
| 31/08/2017 18:00 | 1.42 | 1386.4 | 2.99 |
| 01/09/2017 08:00 | 1.44 | 1514.1 | 3.02 |
| 01/09/2017 14:00 | 1.30 | 1270.0 | 2.99 |
| 04/09/2017 15:00 | 1.35 | 1213.5 | 2.95 |
| 05/09/2017 09:40 | 1.29 | 1151.1 | 2.95 |
| 05/09/2017 15:00 | 1.21 | 1474.5 | 3.09 |
| 06/09/2017 10:00 | 1.28 | 1308.5 | 3.01 |
| 06/09/2017 16:30 | 1.74 | 1402.8 | 2.91 |
| Vessel 3 | |||
| Sampling date | Water phase concentration (mg/L) | Octanol phase concentration (mg/L) | log Pow |
| 31/08/2017 18:00 | 1.39 | 1373.2 | 3.00 |
| 01/09/2017 08:00 | 1.42 | 1500.8 | 3.02 |
01/09/2017 14:00 |
1.36 |
1270.6 |
2.97 |
04/09/2017 15:00 |
1.30 |
1209.5 |
2.97 |
05/09/2017 09:40 |
1.30 |
1289.1 |
3.00 |
05/09/2017 15:00 |
1.18 |
1387.4 |
3.07 |
06/09/2017 10:00 |
1.31 | 1333.9 | 3.01 |
06/09/2017 16:30 |
1.50 | 1367.9 | 2.96 |
C6 isomers:
The concentrations obtained in both phases and the corresponding log Pow are presented as a function of time during the three slow-stirring experiments in the following tables:
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Demonstration of the chemical equilibrium:
The log Pow was calculated for each sampling time and chemical equilibrium was demonstrating by plotting this ratio against time. A plateau in this plot indicated that equilibrium was attained and that the compound was truly dissolved in octanol. If not, the test needed to be continued until four successive time points yielded a slope that was significantly different from zero at a p-level of 0.05, indicating that log Pow was independent of time.
An hypothesis test for regression slope was carried out to demonstrate the equilibrium state of the system. The first step was to state the null hypothesis and an alternative hypothesis:
H0: The slope of the regression line was equal to zero.
Ha: The slope of the regression line was not equal to zero.
If the relationship between log Pow and time was significant, the slope would not be equal to zero. For this analysis, the significance level was 0.05. Using sample data, a linear regression t-test was conducted to determine whether the slope of the regression line differed significantly from zero. To apply the linear regression t-test to sample data, the slope of the regression line, the standard error of the slope, the degrees of freedom, the t-score test statistic, and the P-value of the statistical test were required.
Two degrees of freedom were chosen due to the four observations used.
According to the student distribution tables with two degrees of freedom and a significance level of 0.05, H0 could be accepted if: -4.303 < t < 4.303
The sampling time period used for this equilibrium demonstration was the four last sampling times, i.e. from 05/09/2017 09:40 to 06/09/2017 16:30.
The results of this statistical test are presented in the following tables:
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Since all the t values were included in the [-4.303;4.303] interval, the equilibrium state can be declared for all the vessels and all the isomer groups between 05/09/2017 09:40 16:30.
Log P calculation
The following tables present the log Pow for each vessel and their corresponding statistical weights (wi)
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The average log Pow are:
log Pow,Av = 3.00 + 0.01 for C7 isomers
log Pow,AV = 3.13 + 0.01 for C6 isomers
Description of key information
The partition coefficient of ALPHA-3,3-TRIMETHYLCYCLOHEXANEMETHANOL MULTICONSTITUENT was determined at 25°C by slow-stirring method according to OECD guideline 123.
log Pow = 3.00 ± 0.02.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3
- at the temperature of:
- 25 °C
Additional information
Key study conducted according to OECD guideline 123. The result is scientifically acceptable and obtained under GLP.
Therefore a reliability of 1 (reliable without restrictions) was assigned.
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