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EC number: 947-890-5 | 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:
- From February 22, 2018 to March 17, 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- >= 5.67 - <= 6.58
- Remarks on result:
- other: pH and temperature not specified
- Conclusions:
- Under the study conditions, the partition coefficient of the test substance has been determined to be in the range of 4.66+E5 to 3.82+E6, log10 Pow in the range of 5.67 to 6.58, for approximately 95% of the test substance based on percentage peak area normalisation.
- Executive summary:
A study was conducted to determine the partition coefficient of the test substance using HPLA method, according to OECD Guideline 117, and EU Mehtod A.8, in compliance with GLP. Under the study conditions, the partition coefficient of the test substance has been determined to be in the range of 4.66+E5 to 3.82+E6, log10 Pow in the range of 5.67 to 6.58, for approximately 95% of the test substance based on percentage peak area normalisation (Envigo, 2018).
Reference
Results
Preliminary Estimate
The estimated log10Pow was calculated for a representative structure to be: 5.76
Definitive Test
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 table:
Table 4
Standard |
Retention Time (min) |
Capacity Factor (k') |
Log10k' |
Log10Pow |
||
Injection 1 |
Injection 2 |
Mean |
||||
Thiourea (dead time) |
0.895 |
0.895 |
0.895 |
- |
- |
- |
Benzyl alcohol |
1.077 |
1.075 |
1.076 |
0.202 |
-0.695 |
1.1 |
Naphthalene |
1.708 |
1.705 |
1.707 |
0.907 |
-4.26 x 10-2 |
3.6 |
Triphenylamine |
3.775 |
3.775 |
3.775 |
3.22 |
0.507 |
5.7 |
1-Phenylnonane |
10.718 |
10.718 |
10.718 |
11.0 |
1.04 |
7.1 |
1-Phenyldodecane |
27.353 |
27.368 |
27.361 |
29.6 |
1.47 |
8.7 |
1-Phenyltridecane |
37.928 |
37.923 |
37.926 |
41.4 |
1.62 |
9.4 |
1-Phenyltetradecane |
52.841 |
52.790 |
52.815 |
58.0 |
1.76 |
10.0 |
The calibration curve from which the sample results were taken from is shown in Figure 2.
Partition coefficient of sample
The retention times, capacity factor and log10Pow value determined for the sample are shown in the following table:
Table 5
Peak |
Injection |
Retention Time (min) |
Capacity Factor (k') |
Log10k' |
Log10Pow |
Mean |
Mean |
1 |
1 |
4.227 |
3.72 |
0.571 |
5.67 |
5.67 |
11.4 |
2 |
4.210 |
3.70 |
0.569 |
5.67 |
|||
2 |
1 |
5.057 |
4.65 |
0.667 |
6.01 |
6.01 |
59.8 |
2 |
5.043 |
4.63 |
0.666 |
6.01 |
|||
3 |
1 |
6.910 |
6.72 |
0.827 |
6.58 |
6.58 |
23.8 |
2 |
6.923 |
6.73 |
0.828 |
6.58 |
|||
4 |
1 |
8.600 |
8.61 |
0.935 |
6.96 |
6.95 |
0.4 |
2 |
8.527 |
8.52 |
0.931 |
6.95 |
|||
5 |
1 |
9.763 |
9.91 |
0.996 |
7.18 |
7.18 |
0.3 |
2 |
9.770 |
9.91 |
0.996 |
7.18 |
|||
6 |
1 |
12.043 |
12.5 |
1.10 |
7.53 |
7.52 |
0.1 |
2 |
11.953 |
12.4 |
1.09 |
7.52 |
|||
7 |
1 |
>75 |
>58.0 |
>1.76 |
>10.0 |
>10.0 |
1.3 |
2 |
>75 |
>58.0 |
>1.76 |
>10.0 |
Overall log10Pow:
5.67 to 6.58
Overall Partition coefficient: 4.66 x 105 to 3.82 x 106
Description of key information
The partition coefficient was determined using an HPLC method according to OECD Guideline 117 (Envigo, 2018).
Key value for chemical safety assessment
Additional information
Partition coefficient range: 5.67 to 6.58
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