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EC number: 274-572-7 | CAS number: 70331-94-1
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 April 2015 to 2 September 2015
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Study performed according to EU, OECD and EPA test guidelines to a GLP recognised standard
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 8.1
- Temp.:
- 35 °C
- pH:
- 7
- Type:
- Pow
- Partition coefficient:
- 120 000 000
- Temp.:
- 35 °C
- pH:
- 7
- Conclusions:
- The HPLC method was applied for the determination of the partition coefficient (Pow) of (1,2-Dioxoethylen)bis(iminoethylen)bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionat]. The Pow and log Pow value of the test substance at neutral pH were: log Pow: 8.1, Pow: 1.2 x10^8
- Executive summary:
The aim of the study was to determine the partition coefficent of the substance (1,2-Dioxoethylen)bis(iminoethylen)bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionat] using the shake flask method, HPLC method and estimation method in accordance with:
European Community (EC), EC no. 440/2008, Part A: Methods for the Determination of Physico- Chemical Properties, Guideline A.8: “Partition Coefficient”, Official Journal of the European Union no. L142, May 31, 2008.
Organization for Economic Co-operation and Development (OECD), OECD Guidelines for the Testing of Chemicals no. 117: "Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method", April 13, 2004.
United States Environmental Protection Agency (EPA), Product Properties Test Guidelines no. OPPTS 830.7570: "Partition Coefficient (n-octanol/water), Estimation by Liquid Chromatography", August 1996.
In conclusion the Pow and log Pow value of the test substance at neutral pH were Pow: 8.1, log Pow: 1.2 x10^8
Reference
Calculation Method:
Calculation of the Pow
The Pow of the test substance was calculated to be 8.1x10^6 (log Pow 9.9) using the Rekker calculation method.
Calculation of the pKa
The following pKa values in the logarithm range of 1 - 14 for acidic groups in the molecular structure of the test substance were calculated using the Perrin calculation method:
Acidic |
|
Phenol |
pKa12.2 |
Phenol |
pKa12.8 |
HPLC Method:
Pow of test substance
Substance |
tr,1 [min] |
tr,2 [min] |
tr,3 [min] |
mean tr (n=2) |
log Pow |
Pow |
Formamide (t0) |
0.563 |
0.560 |
0.561 |
0.561 |
|
|
1,4-Dichlorobenzene |
1.919 |
1.904 |
|
|
3.4 |
|
Biphenyl |
2.598 |
2.577 |
|
|
4.0 |
|
1,2,4-Trichlorobenzene |
3.002 |
2.979 |
|
|
4.2 |
|
Dibenzyl |
4.364 |
4.328 |
|
|
4.8 |
|
Triphenylamine |
8.087 |
8.021 |
|
|
5.7 |
|
4,4’-DDT |
11.643 |
11.542 |
|
|
6.5 |
|
Benzo[ghi]perylene |
18.858 |
18.819 |
|
|
7.2 |
|
Test substance# |
35.145 |
35.141 |
|
35.143 |
8.1 |
1.2x10^8 |
#Log Pow and Pow were calculated by extrapolation of the calibration curve
Description of key information
The partition coefficent of the substance (1,2-Dioxoethylen)bis(iminoethylen)bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionat] using the shake
flask method, HPLC method and estimation method was determined to be Pow: 8.1, log Pow: 1.2 x10^8 (at neutral pH and at the temperature of 35°C
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 8.1
- at the temperature of:
- 35 °C
Additional information
The aim of the study was to determine the partition coefficent of the substance (1,2-Dioxoethylen)bis(iminoethylen)bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionat] using the shake flask method, HPLC method and estimation method in accordance to:
European Community (EC), EC no. 440/2008, Part A: Methods for the Determination of Physico- Chemical Properties, Guideline A.8: “Partition Coefficient”, Official Journal of the European Union no. L142, May 31, 2008.
Organization for Economic Co-operation and Development (OECD), OECD Guidelines for the Testing of Chemicals no. 117: "Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method", April 13, 2004.
United States Environmental Protection Agency (EPA), Product Properties Test Guidelines no. OPPTS 830.7570: "Partition Coefficient (n-octanol/water), Estimation by Liquid Chromatography", August 1996.
In conclusion the Pow and log Pow value of the test substance at neutral pH were: log Pow: 8.1, Pow: 1.2 x10^8 at neutral pH and at the temperature of 35°C
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