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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:
- 01 July 2020 to 02 October 2020
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Reason / purpose for cross-reference:
- reference to other study
- 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:
- other: EU Method A.24 (Partition coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method)
- Version / remarks:
- 2016
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: OPPTS 830.7570
- Version / remarks:
- 1996
- Deviations:
- no
- GLP compliance:
- yes
- Remarks:
- Date of inspection: 10-17 December 2019 Date on certificate: 24 February 2020
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.5
- Temp.:
- 35 °C
- pH:
- 7
- Remarks on result:
- other: For the reaction product of N-Phenyl-diethanolamine with a single molecule of formaldehyde constituent
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.3
- Temp.:
- 35
- pH:
- 7
- Remarks on result:
- other: For n-phenyl-diethanolamine constituent
- Details on results:
- The Pow of N-Phenyl-diethanolamine was calculated to be 1.1 (log Pow 1.0) using the Rekker calculation method. No pKa values for acidic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated.
The pKa value in the logarithm range of 1 - 14 for the basic group in the molecular structure of the test item (ARNH(R1R2)+) was calculated to be 1.9 using the Perrin calculation method. - Conclusions:
- Log Pow for n-phenyl-diethanolamine was determined to be 1.3 and log Pow for the reaction product of N-Phenyl-diethanolamine with a single molecule of formaldehyde was determined be 1.5.
- Executive summary:
The partition coefficient of the test item was determined using the HPLC method (OECD 117, EC A.24). The log Pow for n-phenyl-diethanolamine was determined to be 1.3 and log Pow for the reaction product of N-Phenyl-diethanolamine with a single molecule of formaldehyde was determined be 1.5. This aligns well with the calculated log Pow of 1.1.
Reference
The results of the HPLC method are given in the table below. The equation of the regression line was log k' = 0.540 x log Pow - 0.532 (r = 0.99, N = 12)
Substance |
Retention time (min) |
log Pow |
Pow |
Peak area |
||
tr,1 |
tr,2 |
mean |
||||
Formamide (t0) |
0.592 |
0.593 |
0.593 |
|
|
|
Benzylalcohol |
1.308 |
1.306 |
|
1.1 |
|
|
Nitrobenzene |
2.300 |
2.292 |
|
1.9 |
|
|
Bromobenzene |
7.807 |
7.755 |
|
3.0 |
|
|
1,4-Dichlorobenzene |
13.291 |
13.187 |
|
3.4 |
|
|
Biphenyl |
28.480 |
28.196 |
|
4.0 |
|
|
1,2,4-Trichlorobenzene |
29.881 |
29.615 |
|
4.2 |
|
|
Test item – N-Phenyl-diethanolamine |
1.462 |
1.461 |
1.462 |
1.3 |
2.0 ´ 101 |
79 |
Test item – the reaction product of N-Phenyl-diethanolamine with a single molecule of formaldehyde* |
1.774 |
1.772 |
1.773 |
1.5 |
3.5 ´ 101 |
2.4 |
Test item – the reaction product of N-Phenyl-diethanolamine with two molecules of formaldehyde* |
4.148 |
4.140 |
4.144 |
2.4 |
2.7 ´ 102 |
18 |
*Identity of the test item components is based on work performed in Test Facility Study No. 20194899 (cross-referenced in this record). Previously performed work confirmed that N-Phenyl-diethanolamine component of the test item elutes first from C18 reverse phase column, while the reaction product of N-Phenyl-diethanolamine with two molecules of formaldehyde elutes the last from the column. A verified copy of the identification work performed in Test Facility Study No. 20194899 is documented in this study.
Description of key information
log Pow 1.3 - 1.5; OECD 117; Petrovic, D. (2020)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 1.3
- at the temperature of:
- 35 °C
Additional information
The Log Pow value of 1.3 is is used as the key value for this endpoint. It is the most appropriate value to use for the chemical safety assessment, due to rapid abiotic transformation in aqueous environments where the reaction product of N-phenyl-diethanolamine with a single molecule of formaldehyde constituent is transformed to the n-phenyl-diethanolamine constituent, with a half-life of 9 minutes at 25 °C (OECD 111).
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