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EC number: 946-144-6 | CAS number: -
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:
- This study was conducted between 22 September 2016 and 09 May 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: The study is considered to be a reliability 1 as it has been conducted according to OECD TG 117 (HPLC method) and in compliance with GLP.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 13 April 2004
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Version / remarks:
- EC 440/2008 of 30 May 2008
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Identification : Formaldehyde, reaction products with benzenamine and 4,4'-methylenebis[phenol]
Appearance/Physical state: Light yellow solid
Batch : AAD1292300
Purity : 100% UVCB
Expiry date : 01 September 2017
Storage conditions: Approximately 4 °C in the dark - Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 6.03
- Remarks on result:
- other: pH and Temperature are not available.
- Details on results:
- Preliminary Estimate
Log10 Pow: >7.0
Definitive Test:
log10 Pow: 6.03 to >6.5
Partition coefficient: 1.09 x 10^6 to >3.16 x 10^6 - Conclusions:
- The partition coefficient of the test item has been determined to be between 1.09 x 10^6 to >3.16 x 10^6, log10 Pow between 6.03 to >6.5.
- Executive summary:
The partition coefficient (n-Octanol/Water)ofFormaldehyde, reaction products with benzenamine and 4,4'-methylenebis[phenol] has been determined.
Partition Coefficient (n-octanol/water). 1.09 x 106to >3.16 x 106, log10Pow between 6.03 to >6.5 at, using the HPLC method, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008andMethod 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
Reference
Calibration The retention times of the dead time and the retention times, capacity factors (k') and log10 Pow values for the reference standards are shown in the following tables:
Table 1
Dead time |
Retention Time (mins) |
Mean retention time (mins) |
|
Injection 1 |
Injection 2 |
||
Thiourea |
2.726 |
2.721 |
2.724 |
Table 2
Standard |
Retention time (mins) |
Capacity factor (k') |
Log10k' |
Log10Pow |
||
Injection 1 |
Injection 2 |
Mean |
||||
2-Butanone |
3.562 |
3.562 |
3.562 |
0.308 |
-0.512 |
0.3 |
Benzene |
5.943 |
5.943 |
5.943 |
1.18 |
7.26 x 10-2 |
2.1 |
Toluene |
6.720 |
6.720 |
6.720 |
1.47 |
0.167 |
2.7 |
Phenanthrene |
7.128 |
7.128 |
7.128 |
1.62 |
0.209 |
4.5 |
Triphenylamine |
9.830 |
9.820 |
9.825 |
2.61 |
0.416 |
5.7 |
DDT |
12.983 |
12.974 |
12.979 |
3.77 |
0.576 |
6.5 |
Partition coefficient of sample
The retention times, capacity factor and log10Powvalue determined for the sample are shown in the following table:
Table 3
Peak Number |
Injection |
Retention time (mins) |
Capacity factor (k′) |
Log10k' |
Log10Pow |
1 |
1 |
11.623 |
3.27 |
0.514 |
6.03 |
2 |
11.638 |
3.27 |
0.515 |
6.04 |
|
2 |
1 |
12.021 |
3.41 |
0.533 |
6.16 |
2 |
12.036 |
3.42 |
0.534 |
6.17 |
|
3 |
1 |
23.567 |
>3.77 |
>0.576 |
>6.5 |
2 |
23.562 |
>3.77 |
>0.576 |
>6.5 |
|
4 |
1 |
23.931 |
>3.77 |
>0.576 |
>6.5 |
2 |
23.921 |
>3.77 |
>0.576 |
>6.5 |
Summarylog10Pow: 6.03 to >6.5
Partition coefficient: 1.09 x 106to >3.16 x 106
Discussion
The result from the preliminary test indicated that the HPLC method was suitable for determination of partition coefficient for this test item.
Due to the low solubility within water, acetonitrile and methanol the mobile phase and samples were prepared using THF.
Description of key information
The partition coefficient of the test item has been determined to be between 1.09 x 10^6 to >3.16 x 10^6, log10 Pow between 6.03 to >6.5.
Key value for chemical safety assessment
Additional information
Partition Coefficient (n-octanol/water). 1.09 x 106to >3.16 x 106, log10Pow between 6.03 to >6.5 at, using the HPLC method, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008andMethod 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
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