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EC number: 219-495-1 | CAS number: 2445-76-3
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:
- 30 Apr 2018 to 09 Jun 2018
- 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)
- Version / remarks:
- April 13, 2004
- 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
- Qualifier:
- according to guideline
- Guideline:
- other: EC Guideline A.24. Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method
- Version / remarks:
- March 04, 2016
- 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:
- Appearance: Clear colourless liquid
Purity/Composition: 99.54%
Test item storage: At room temperature protected from light - Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 3
- Temp.:
- 35 °C
- pH:
- 7
- Type:
- log Pow
- Partition coefficient:
- 3.3
- Temp.:
- 35 °C
- pH:
- 7
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.9
- Temp.:
- 35 °C
- pH:
- 7
- Details on results:
- Calculation Method:
Pow Calculation:
The Pow of the test item was calculated to be 1.7 × 103 (log Pow 3.2) using the Rekker calculation method.
pKa Values
No pKa values for acidic and basic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated.
HPLC Method
UPLC-UV chromatograms of the test item solution and corresponding blank are shown in Figure 4 and Figure 5, respectively. In the chromatogram of the test solution one major peak and several small test item peaks were observed.
The results of the HPLC method are given Table 7 (see below). Figure 6 shows the calibration curve of the log k’ of the reference substances as function of log Pow. The equation of the regression line was: log k’ = 0.346 ´ log Pow – 0.839 (r = 0.995, n = 12). - Conclusions:
- The HPLC method at neutral pH was applied for the determination of the partition coefficient (Pow) of Hexyl Propionate.
The Pow and log Pow values of the test item at neutral pH were:
Pow log Pow Peak area (%)
Test item – peak 1 9.3 × 102 3.0 0.34
Test item – peak 2 2.2 × 103 3.3 0.054
Test item – peak 3 8.1 × 103 3.9 100 - Executive summary:
In this guideline (OECD 117) study, conducted with GLP certification, the octanol-water partition coefficient with the largest peak area % (100%) log Pow was found to be 3.9 at 35 °C.
Reference
Table 7
Pow of the Test Item
Substance |
Retention time (min) |
log Pow |
Pow |
Peak area |
||
tr,1 |
tr,2 |
mean |
||||
Formamide (t0) |
0.593 |
0.595 |
0.594 |
|
|
|
Benzylalcohol |
0.770 |
0.770 |
|
1.1 |
|
|
Toluene |
1.516 |
1.514 |
|
2.7 |
|
|
1,4-Dichlorobenzene |
1.966 |
1.963 |
|
3.4 |
|
|
1,2,4-Trichlorobenzene |
3.053 |
3.046 |
|
4.2 |
|
|
Dibenzyl |
4.418 |
4.406 |
|
4.8 |
|
|
Triphenylamine |
8.143 |
8.115 |
|
5.7 |
|
|
Test item – peak 1 |
1.512 |
1.516 |
1.514 |
3.0 |
9.3´102 |
0.34 |
Test item – peak 2 |
1.838 |
1.840 |
1.839 |
3.3 |
2.2´103 |
0.054 |
Test item – peak 3 |
2.535 |
2.536 |
2.536 |
3.9 |
8.1´103 |
100 |
Description of key information
In this guideline (OECD 117) study, the test material (EC 219-495-1) was determined to have a partition coefficient of Low Pow = 3.9 at 35 °C
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.9
- at the temperature of:
- 35 °C
Additional information
Study conducted to recognised testing guidelines with GLP certification.
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