Registration Dossier
Registration Dossier
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EC number: 252-563-9 | CAS number: 35441-13-5
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:
- February from 07 to 08, 2019
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- test procedure in accordance with generally accepted scientific standards and described in sufficient detail
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- adopted 13 April 2004
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: EU Method A.24 (Partition Coefficient - HPLC Method)
- Version / remarks:
- 01 March 2016
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Version / remarks:
- August 1996
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 3.53
- Temp.:
- 25 °C
- pH:
- ca. 7
- Details on results:
- The estimated log Pow resulted between 0 to 6; the extrapolated log Pow value calculated to be 3.53 at 25 °C and pH ca 7.
The three calibration series and three test item series were measured alternately. The partition coefficient Pow was determined based on a calibration curve using eight reference items. The capacity factors (k) were calculated from the dead time and retention times of the reference substances. The log k data of the reference substances were plotted against their log Pow values. - Conclusions:
- logPow: 3.53 at 25 °C and pH ca 7
- Executive summary:
The partition coefficient (Pow) of test item was determined using high performance liquid chromatography, according to the OECD guideline 117.
Three series of the reference solutions were measured with two parallel injections, each and three series of the test item solution were measured with two parallel injections each. The three calibration series and three test item series were measured alternately. For the determination of t0 (t0 = retention time of the unretarded component) three series of Thiourea solution was injected twice. The partition coefficient Pow was determined based on a calibration curve using eight reference items. The capacity factors (k) were calculated from the dead time and retention times of the reference substances. The log k data of the reference substances were plotted against their log Pow values.
The estimated log Pow resulted between 0 to 6; the extrapolated log Pow value calculated to be 3.53 at 25 °C and pH ca 7.
Conclusion
logPow: 3.53 at 25 °C and pH ca 7
Reference
Mean of the measured and calculated data of the reference substances
| Chemical name | log Pow | Retention time (min) | log k Calculated | Repeatability Δlog Pow log unit | Accuracy log unit | log PowCalculated |
| Thiourea | - | 3.201 | - | - | - | - |
| Acetanilide | 1 | 3.722 | -0,788 | 0.02 | 0.3 | 0.7 |
| Phenol | 1.5 | 3.952 | -0.630 | 0.02 | 0.3 | 1.2 |
| Acetophenone | 1.7 | 4.555 | -0.374 | 0.005 | 0.2 | 1.9 |
| Methyl benzoate | 2.1 | 5.228 | -0.198 | 0.004 | 0.3 | 2.4 |
| Ethyl benzoate | 2.6 | 6.164 | -0.034 | 0.006 | 0.3 | 2.9 |
| Diphenylamine | 3.4 | 7.105 | 0.086 | 0.001 | 0.1 | 3.3 |
| Naphthalene | 3.6 | 8.085 | 0.184 | 0.005 | 0.1 | 3.5 |
| Phenanthrene | 4.5 | 12.695 | 0.472 | 0.01 | 0.1 | 4.4 |
Description of key information
logPow: 3.53 at 25 °C and pH ca 7
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.53
- at the temperature of:
- 25 °C
Additional information
OECD 117 - HPLC method
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