Registration Dossier
Registration Dossier
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EC number: 223-529-0 | CAS number: 3943-89-3
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 26 May 2016 to 23 September 2016
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 016
- Report date:
- 2016
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Ethyl 3,4-dihydroxybenzoate
- EC Number:
- 223-529-0
- EC Name:
- Ethyl 3,4-dihydroxybenzoate
- Cas Number:
- 3943-89-3
- Molecular formula:
- C9H10O4
- IUPAC Name:
- ethyl 3,4-dihydroxybenzoate
- Test material form:
- solid: particulate/powder
Constituent 1
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- Pow
- Partition coefficient:
- 2.3
- Temp.:
- 35 °C
- pH:
- 6.6
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.4
- Temp.:
- 35 °C
- pH:
- 6.6
- Details on results:
- Rekker calculation method (PrologP 6.0, module in Pallas 3.0) gave a logKow of 1.52
Perrin calculation for pKa (pKalc 5.0, module in Pallas 3.0); phenol groups: 8.83 and 11.55
Based on this the pH of the test system was set at 6.6
regression: log k’ = 0.554 ´ log Pow – 0.596 (r = 0.998, n = 12)
Any other information on results incl. tables
Powof the test item
Substance |
tr,1[min] |
tr,2[min] |
mean tr(n=2) |
log Pow |
Pow |
Formamide (t0) |
0.630 |
0.612 |
0.621 |
|
|
2-Butanone |
0.858 |
0.840 |
0.849 |
0.3 |
|
Benzylalcohol |
1.307 |
1.281 |
1.294 |
1.1 |
|
Nitrobenzene |
2.261 |
2.234 |
2.248 |
1.9 |
|
Toluene |
6.177 |
6.128 |
6.153 |
2.7 |
|
Bromobenzene |
7.435 |
7.384 |
7.410 |
3.0 |
|
1,4-Dichlorobenzene |
12.597 |
12.535 |
12.566 |
3.4 |
|
Test item |
1.525 |
1.524 |
1.525 |
1.4 |
2.3 |
Applicant's summary and conclusion
- Conclusions:
- The logPow of the substance is 1.4
- Executive summary:
Using the HPLC method (at pH 6.6) the logPow of the substance is calculated to be 1.4 .
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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