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EC number: 254-911-5 | CAS number: 40412-06-4
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 02 Oct 2017 - 07 Dec 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- other: EU method A.24 (Partition coefficient (n-octanol / water), HPLC method)
- Version / remarks:
- 2016
- Deviations:
- no
- 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:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Version / remarks:
- 1996
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 2-(2-thienyl)ethyl toluene-p-sulphonate
- EC Number:
- 254-911-5
- EC Name:
- 2-(2-thienyl)ethyl toluene-p-sulphonate
- Cas Number:
- 40412-06-4
- Molecular formula:
- C13H14O3S2
- IUPAC Name:
- 2-(thiophen-2-yl)ethyl 4-methylbenzene-1-sulfonate
- Test material form:
- solid: particulate/powder
- Details on test material:
- - Physical appearance: white to off-white powder
- Test item storage: at room temperature
Constituent 1
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.8
- Temp.:
- 20 °C
- Remarks on result:
- other: Mean RT= 1.692 min. Unbuffered mobile phase.
- Details on results:
- - Retention times of reference substances used for calibration: see table below;
- Details of fitted regression line: log k' = 0.363 x log Pow - 0.889 (r = 0.994, n=12);
- Graph of regression line and chromatograms: see attachment;
- The chromatogram of the test item showed one substance peak;
- The value of log Pow obtained from duplicate measurements was within ± 0.1 log units.
Any other information on results incl. tables
Table: Results Partition coefficient n-octanol-water (HPLC method)
Substance |
Retention time (min) |
log Pow |
Pow |
||
tr,1 |
tr,2 |
mean |
|||
Formamide (t0) |
0.726 |
0.725 |
0.726 |
|
|
Benzylalcohol |
0.945 |
0.942 |
|
1.1 |
|
Nitrobenzene |
1.163 |
1.159 |
|
1.9 |
|
Toluene |
1.848 |
1.841 |
|
2.7 |
|
1,4-Dichlorobenzene |
2.387 |
2.378 |
|
3.4 |
|
Biphenyl |
3.198 |
3.184 |
|
4.0 |
|
1,2,4-Trichlorobenzene |
3.694 |
3.678 |
|
4.2 |
|
Test item |
1.695 |
1.689 |
1.692 |
2.8 |
6.2E02 |
Remark: the log Pow values of the reference substances are according to OECD TG 117.
Applicant's summary and conclusion
- Conclusions:
- The log Pow of the substance is 2.8 (at ca 20°C).
- Executive summary:
The log Pow of the substance was determined using the HPLC method in a GLP study according to EC A.8, OECD 117 and OPPTS 830.7570. Formamide was used as unretained substance. Duplicate injections of unretained substance, 6 reference substances and test item in an UPLC-UV system. The mobile phase was 75/25 (v/v) methanol/water and the wavelength of detection was 210 nm. The chromatogram of the test item showed one peak. The corresponding log Pow (at ca 20°C) was determined to be 2.8 (Pow= 6.2E02).
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