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EC number: 307-585-4 | CAS number: 97660-72-5
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:
- 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Deviations:
- no
- GLP compliance:
- no
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Identification: 1-Phenyl-3-methyl-4-(p-dodecylphenylazo)-5-pyrazolone
Appearance/Physical state: dark red semi solid
Batch: ZA07202016
Purity: >99%
Expiry date: 19 July 2019
Storage conditions: room temperature in the dark - Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 6.5
- Temp.:
- 30 °C
- pH:
- 6.92
- Remarks on result:
- other: The mobile phase was mixed on the instrument, the pH of a mixture of 80:20 MeOH:water was taken as a typical pH of the mobile phase.
- Conclusions:
- The partition coefficient of the test item has been determined to be greater than 3.16 x 10^6, log10 Pow > 6.5.
- Executive summary:
Partition Coefficient (n-octanol/water). Greater than 3.16 x 106, log10Pow> 6.5, using the HPLC method, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
Reference
Preliminary Estimate Results:
The log10Powwas calculated to be: approximately 8 to 13
Definitive Test Results:
Calibration:
The retention times of the dead time and the retention times, capacity factors (k') and log10Powvalues for the reference standards are shown in the following tables:
Dead Time |
Retention Time (mins) |
Mean Retention Time (mins) |
|
Injection 1 |
Injection 2 |
||
Thiourea |
0.914 |
0.914 |
0.914 |
Standard |
Retention Time (mins) |
Capacity Factor (k') |
Log10k' |
Log10Pow |
||
Injection 1 |
Injection 2 |
Mean |
||||
Benzene |
1.453 |
1.453 |
1.453 |
0.590 |
-0.229 |
2.1 |
Toluene |
1.701 |
1.696 |
1.698 |
0.859 |
-6.60 x 10-2 |
2.7 |
Naphthalene |
1.798 |
1.798 |
1.798 |
0.968 |
-1.41 x 10-2 |
3.6 |
Phenanthrene |
2.308 |
2.303 |
2.306 |
1.52 |
0.183 |
4.5 |
Triphenylamine |
4.184 |
4.184 |
4.184 |
3.58 |
0.554 |
5.7 |
DDT |
5.199 |
5.199 |
5.199 |
4.69 |
0.671 |
6.5 |
Partition coefficient of sample:
The retention times, capacity factor and log10Powvalue determined for the sample are shown in the following table:
Peak |
Injection |
Retention Time (mins) |
Capacity Factor (k') |
Log10k' |
Log10Pow |
Mean |
1 |
1 |
13.698 |
14.0 |
1.15 |
> 6.5 |
> 6.5 |
2 |
13.727 |
14.0 |
1.15 |
> 6.5 |
||
2 |
1 |
14.577 |
15.0 |
1.17 |
> 6.5 |
> 6.5 |
2 |
14.572 |
15.0 |
1.17 |
> 6.5 |
||
3 |
1 |
14.728 |
15.1 |
1.18 |
> 6.5 |
> 6.5 |
2 |
14.733 |
15.1 |
1.18 |
> 6.5 |
||
4 |
1 |
15.258 |
15.7 |
1.20 |
> 6.5 |
> 6.5 |
2 |
15.253 |
15.7 |
1.20 |
> 6.5 |
||
5 |
1 |
15.593 |
16.1 |
1.21 |
> 6.5 |
> 6.5 |
2 |
15.603 |
16.1 |
1.21 |
> 6.5 |
||
6 |
1 |
15.753 |
16.2 |
1.21 |
> 6.5 |
> 6.5 |
2 |
15.753 |
16.2 |
1.21 |
> 6.5 |
||
7 |
1 |
16.093 |
16.6 |
1.22 |
> 6.5 |
> 6.5 |
2 |
16.088 |
16.6 |
1.22 |
> 6.5 |
||
8 |
1 |
16.365 |
16.9 |
1.23 |
> 6.5 |
> 6.5 |
2 |
16.361 |
16.9 |
1.23 |
> 6.5 |
||
9 |
1 |
16.783 |
17.4 |
1.24 |
> 6.5 |
> 6.5 |
2 |
16.783 |
17.4 |
1.24 |
> 6.5 |
||
10 |
1 |
16.978 |
17.6 |
1.25 |
> 6.5 |
> 6.5 |
2 |
16.978 |
17.6 |
1.25 |
> 6.5 |
Overall log10Pow: greater
than 6.5
Overall Partition coefficient: greater than 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 high affinity of the test item to the column the mobile phase solvent content was increased to 80%, slightly over that recommended by the test guidelines. This was not considered to impact the validity of the results.
Description of key information
Partition Coefficient (n-octanol/water). Greater than 3.16 x 106, log10Pow> 6.5, using the HPLC method, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 6.5
- at the temperature of:
- 30 °C
Additional information
Partition Coefficient (n-octanol/water). Greater than 3.16 x 106, log10Pow> 6.5.
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