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EC number: 291-826-2 | CAS number: 90480-88-9
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 Aug 2019 to 04 Nov 2019
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Qualifier:
- according to guideline
- Guideline:
- other: EC Guideline A.24. Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method
- Version / remarks:
- EC Guideline A.24. Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method. March 04, 2016.
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- OECD Guideline 117. Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method. April 13, 2004.
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Version / remarks:
- EPA Product Properties Test Guideline OPPTS 830.7570: Partition Coefficient (n-octanol/water), Estimation by Liquid Chromatography. August 1996.
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- No further details specified in the study report.
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- >= 1.1 - <= 5.1
- Temp.:
- 35 °C
- pH:
- 7
- Details on results:
- HPLC Method
Neutral pH
In the chromatogram of the test solution, two major peaks and several small test item peaks were observed.
The equation of the regression line was: log k’ = 0.431 x log Pow – 0.755 (r = 0.9997, n = 16).
pH 7
In the chromatogram of the test solution, two major peaks and several small test item peaks were observed.
The equation of the regression line was: log k’ = 0.433 x log Pow – 0.751 (r = 0.9997, n = 16). - Conclusions:
- The HPLC method at neutral pH and pH 7 was applied for the determination of the partition coefficient (Pow) of ISO-MIX.
The log Pow values of the test item at neutral pH and pH 7 were in the range of 1.1 - 5.1 - Executive summary:
The objective of the study was to determine the following physico-chemical properties for ISO-MIX:
Method Validation
Water Solubility
Partition Coefficient
The design of this study is based on the following guidelines:
Partition Coefficient
EC Guideline A.24. Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method. March 04, 2016.
OECD Guideline 117. Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method. April 13, 2004.
EPA Product Properties Test Guideline OPPTS 830.7570: Partition Coefficient (n-octanol/water), Estimation by Liquid Chromatography. August 1996.
The HPLC method at neutral pH and pH 7 was applied for the determination of the partition coefficient (Pow) of ISO-MIX.
The log Pow values of the test item at neutral pH and pH 7 were in the range of 1.1 - 5.1
Reference
Neutral pH: Pow of the Test item
Substance |
Retention time (min) |
Log Pow |
Pow |
Peak area (%) |
||
tr,1 |
tr,2 |
Mean |
||||
Formamide (t0) |
0.587 |
0.588 |
0.588 |
|
|
|
2-Butanone Nitrobenzene Bromobenzene 1,4-Dichlorobenzene Biphenyl 1,2,4-Trichlorobenzene Dibenzyl Triphenylamine |
0.728 1.237 2.682 3.775 5.997 6.845 12.752 30.633 |
0.729 1.239 2.686 3.783 6.009 6.856 12.772 30.738 |
|
0.3 1.9 3.0 3.4 4.0 4.2 4.8 5.7 |
|
|
Test item – peak 1 Test item – peak 2 Test item – peak 3 Test item – peak 4 Test item – peak 5 Test item – peak 6 Test item – peak 7 Test item – peak 8 |
0.885 1.901 2.042 4.817 5.513 5.778 6.228 16.253 |
0.886 1.901 2.042 4.815 5.512 5.777 6.228 16.256 |
0.886 1.901 2.042 4.816 5.513 5.778 6.228 16.255 |
1.1 2.6 2.7 3.7 3.9 3.9 4.0 5.1 |
1.2 x 101 3.6 x 102 4.6 x 102 5.5 x 103 7.8 x 103 8.8 x 103 1.1 x 104 1.1 x 105 |
31 12 32 0.28 9.0 11 1.6 3.9 |
pH 7: Pow of the Test item
Substance |
Retention time (min) |
Log Pow |
Pow |
Peak area (%) |
||
tr,1 |
tr,2 |
Mean |
||||
Formamide (t0) |
0.586 |
0.584 |
0.585 |
|
|
|
2-Butanone Nitrobenzene Bromobenzene 1,4-Dichlorobenzene Biphenyl 1,2,4-Trichlorobenzene Dibenzyl Triphenylamine |
0.726 1.247 2.718 3.835 6.107 6.957 13.083 31.758 |
0.728 1.242 2.709 3.827 6.097 6.941 13.011 31.465 |
|
0.3 1.9 3.0 3.4 4.0 4.2 4.8 5.7 |
|
|
Test item – peak 1 Test item – peak 2 Test item – peak 3 Test item – peak 4 Test item – peak 5 Test item – peak 6 Test item – peak 7 Test item – peak 8 |
0.884 1.913 2.053 4.897 5.586 5.861 6.314 16.639 |
0.886 1.915 2.056 4.897 5.590 5.863 6.321 16.605 |
0.885 1.914 2.055 4.897 5.588 5.862 6.318 16.622 |
1.1 2.6 2.7 3.7 3.9 3.9 4.0 5.1 |
1.2 x 101 3.6 x 102 4.6 x 102 5.5 x 103 7.8 x 103 8.8 x 103 1.1 x 104 1.1 x 105 |
31 12 32 0.26 9.0 11 1.6 3.9 |
The Pow and log Pow values of the test item at neutral pH and pH 7 were:
|
Neutral pH |
pH 7 |
||||
|
Pow |
Log Pow |
Peak area (%) |
Pow |
Log Pow |
Peak area (%) |
Test item – peak 1 Test item – peak 2 Test item – peak 3 Test item – peak 4 Test item – peak 5 Test item – peak 6 Test item – peak 7 Test item – peak 8 |
1.1 2.6 2.7 3.7 3.9 3.9 4.0 5.1 |
1.2 x 101 3.6 x 102 4.6 x 102 5.5 x 103 7.8 x 103 8.8 x 103 1.1 x 104 1.1 x 105 |
31 12 32 0.28 9.0 11 1.6 3.9 |
1.1 2.6 2.7 3.7 3.9 3.9 4.0 5.1 |
1.2 x 101 3.6 x 102 4.6 x 102 5.5 x 103 7.8 x 103 8.8 x 103 1.1 x 104 1.1 x 105 |
31 12 32 0.26 9.0 11 1.6 3.9 |
Description of key information
The log Pow values of the test item at neutral pH and pH 7 were in the range of 1.1 - 5.1
Key value for chemical safety assessment
Additional information
The HPLC method at neutral pH and pH 7 was applied for the determination of the partition coefficient (Pow) of ISO-MIX.
The log Pow values of the test item at neutral pH and pH 7 were in the range of 1.1 - 5.11
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