Registration Dossier
Registration Dossier
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EC number: 251-394-8 | CAS number: 33145-10-7
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:
- 18 May 2016 to 21 July 2016
- 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)
- Version / remarks:
- 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.
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Version / remarks:
- 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.
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Test item: 207366/A
Identification: Lowinox® 22IB46
Appearance: White to cream coloured powder
Batch: WB44L0016
Purity/Composition: 99.7%
Test item storage: At room temperature
Stable under storage conditions until: 18 November 2018 (retest date)
Purity/composition correction factor: No correction factor required
Test item handling: No specific handling conditions required - Analytical method:
- liquid chromatography
- Type:
- Pow
- Partition coefficient:
- 390 000
- Temp.:
- 35 °C
- pH:
- 7
- Type:
- log Pow
- Partition coefficient:
- 5.6
- Temp.:
- 35 °C
- pH:
- 7
- Details on results:
- Calculation method
Calculation of the Pow
The Pow of the test item was calculated to be 6.0 x 106 (log Pow 6.8) using the Rekker calculation method.
HPLC Method
In the chromatogram of the test solution, one test item peak was observed.
The equation of the regression line was: log k’ = 0.306 x log Pow – 0.636 (r = 0.997, n = 12). - Conclusions:
- Pow 3.9 x 10e5
Log Pow 5.6 - Executive summary:
The purpose of the study was to determine the physico-chemical properties for Lowinox® 22IB46.
The HPLC method was applied for the determination of the partition coefficient (Pow) of Lowinox® 22IB46 in accordance with the following guidelines:
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.
The Powand log Powvalue of the test item at neutral pH was
Pow3.9 x 105
Log Pow5.6
Reference
Description of key information
Key value determined in a GLP accredited laboratory study using the HPLC method in accordance with OECD Guideline 117 and US EPA Procedure OPPTS 830.7570.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5.6
- at the temperature of:
- 35 °C
Additional information
Calculation of the pKa
The following pKavalues in the logarithm range of 1 – 14 for acidic and basic groups in the molecular structure of the test item were calculated using the Perring calculation method:
Acidic |
Basic |
|
PHENOL PHENOL |
pKa10.5 pKa11.5 |
Not available |
Pow of the test item
Substance |
tr,1 [min] |
tr,2 [min] |
Mean tr (n=2) |
Log Pow |
Pow |
Formamide (t0)
1,4-Dichlorobenzene Biphenyl 1,2,4-Trichlorobenzene Dibenzyl Triphenylamine 4,4’-DDT
Test item |
0.557
1.968 2.677 3.094 4.536 8.486 12.452
7.220 |
0.562
1.948 2.644 3.056 4.467 8.343 12.212
7.209 |
0.560
7.215 |
3.4 4.0 4.2 4.8 5.7 6.5
5.6 |
3.9 x 105 |
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