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EC number: 865-653-3 | CAS number: 855737-35-8
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:
- April 6 to November 12, 2021
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- conducted under GLP conditions
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
- Version / remarks:
- 2006
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- slow-stirring method
- Partition coefficient type:
- octanol-water
- Analytical method:
- gas chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 7.1
- Temp.:
- 25 °C
- pH:
- 7.9
- Details on results:
- Thermostated glass flasks containing the aqueous phase and n-octanol were slowly stirred, after
dosing the test item dissolved in octanol, until equilibrium distribution of the test item between
the two phases was achieved. The temperature was kept constant at 25 °C ± 1 °C. The
concentration of the test item in the phases was measured by GC with FID detection. The
partition coefficient (n-octanol/water) log Pow was calculated. The equilibrium distribution was
defined to be achieved, when four sampling intervals separated by at least 5 hours yielded
similar log Pow values, expressed by a plateau with zero slope. The testing was
performed in triplicate.
The following value for the log Pow was obtained:
7.10 ± 0.09 at a mean pH value of 7.9 - Conclusions:
- During this study, the partition coefficient (n-octanol/water) log Pow of the test item SCENTAURUS JUICY was determined using the slow-stirring method.
The following value for the log Pow was obtained:
7.10 ± 0.09 at a mean pH value of 7.9. - Executive summary:
During this study the partition coefficient (n-octanol/water) log Pow of the test item SCENTAURUS JUICY was determined using the slow-stirring method. The slow-stirring method was used, because the shake flask method (OECD guideline no. 107, applicable for log Pow values between -2 and 4) and the HPLC method (OECD 117, applicable for log Pow values between 0 and 6) cannot be applied. The log Pow value was estimated to be 7.59 (KOWWIN v1.67) and was determined to be > 6.5 in a previous OECD 117 study. The slow-stirring method is applicable for highly hydrophobic compounds. Due to the process of slowly stirring, the formation of n-octanol microdroplets in water is avoided, eliminating the risk of an apparently enhanced concentration of the test item in water and thus an underestimation of the log Pow value.
Thermostated glass flasks containing the aqueous phase and n-octanol were slowly stirred, after dosing the test item dissolved in n-octanol, until equilibrium distribution of the test item between the two phases was achieved. The temperature was kept constant (± 1 °C) at 25 °C. The concentration of the test item in the phases was measured by gas chromatography with Flame Ionisation Detection (GC/FID). From the measured concentrations, the partition coefficient (n-octanol/water) was calculated. The equilibrium distribution was defined to be achieved, when four sampling intervals separated by at least 5 hours, yielded similar log Pow values (plateau with zero slope).
The following value for the log Pow was obtained: 7.10 ± 0.09 at a mean pH value of 7.9.- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- April – May, 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- 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)
- 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
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 8
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not measured during testing
- Remarks:
- LogPow value indicative, only – out of calibration range
- Details on results:
- In the conditions of the test, the chromatograms of GR-87-7596 show one peak at an average retention time of 92.317 minutes, corresponding to a partition coefficient (log value) of 8.0 which is an indicative value as the peak is outside the calibration domain.
The determination was performed at 25°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. - Conclusions:
- In the conditions of the test, the chromatograms of GR-87-7596 show one peak at an average retention time of 92.317 minutes, corresponding to a partition coefficient (log value) of 8.0*.
Therefore:
Partition coefficient n-octanol/water of GR-87-7596:
log Pow = 8.0*
* indicative value, peak is outside calibration domain - Executive summary:
The Partition Coefficient n-octanol/water of GR-87-7596 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 GR-87-7596:
log Pow= 8.0*
* indicative value, peak is outside calibration domain
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- September, 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 2004
- Deviations:
- no
- GLP compliance:
- no
- Remarks:
- internal study performed in the spirit of GLP
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 7.9
- Temp.:
- 35 °C
- Remarks on result:
- other: pH not measured
- Remarks:
- LogPow value indicative, only – out of calibration range
- Details on results:
- The average retention time of GR-87-7596 is 71.092 minutes, corresponding to a partition coefficient (log value) of 7.9*.
*indicative value, peak is outside calibration domain
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. - Conclusions:
- The average retention time of GR-87-7596 is 71.092 minutes, corresponding to a partition coefficient (log value) of 7.9*.
Therefore:
Partition coefficient n-octanol/water of GR-87-7596:
log Pow = 7.9*
* indicative value, peak is outside calibration domain - Executive summary:
The Partition Coefficient n-octanol/water of GR-87-7596 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 GR-87-7596:
log Pow= 7.9*
* indicative value, peak is outside calibration domain
Referenceopen allclose all
Description of key information
Key study, OECD 123, GLP, 2021:
During this study the partition coefficient (n-octanol/water) log Pow of the test item SCENTAURUS JUICY was determined using the slow-stirring method. The slow-stirring method was used, because the shake flask method (OECD guideline no. 107, applicable for log Pow values between -2 and 4) and the HPLC method (OECD 117, applicable for log Pow values between 0 and 6) cannot be applied. The log Pow value was estimated to be 7.59 (KOWWIN v1.67) and was determined to be > 6.5 in a previous OECD 117 study. The slow-stirring method is applicable for highly hydrophobic compounds. Due to the process of slowly stirring, the formation of n-octanol microdroplets in water is avoided, eliminating the risk of an apparently enhanced concentration of the test item in water and thus an underestimation of the log Pow value.
Thermostated glass flasks containing the aqueous phase and n-octanol were slowly stirred, after dosing the test item dissolved in n-octanol, until equilibrium distribution of the test item between the two phases was achieved. The temperature was kept constant (± 1 °C) at 25 °C. The concentration of the test item in the phases was measured by gas chromatography with Flame Ionisation Detection (GC/FID). From the measured concentrations, the partition coefficient (n-octanol/water) was calculated. The equilibrium distribution was defined to be achieved, when four sampling intervals separated by at least 5 hours, yielded similar log Pow values (plateau with zero slope).
The following value for the log Pow was obtained: 7.10 ± 0.09 at a mean pH value of 7.9.
Supporting study, OECD 117, GLP, 2018:
The Partition Coefficient n-octanol/water of GR-87-7596 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 GR-87-7596:
log Pow= 8.0*
* indicative value, peak is outside calibration domain
Supporting study, OECD 117, not GLP, 2017:
The Partition Coefficient n-octanol/water of GR-87-7596 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 GR-87-7596:
log Pow= 7.9*
* indicative value, peak is outside calibration domain
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 7.1
- at the temperature of:
- 25 °C
Additional information
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