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EC number: 606-097-1 | CAS number: 186817-80-1
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: GLP 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)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 3.3
- Temp.:
- 25 °C
- Remarks on result:
- other: neutral pH
- Details on results:
- Calculation method:
Calculation of the Pow: The Pow of the test substance was calculated to be 2884 ± 103 (log Pow 3.46) using the Rekker calculation method.
Calculation of the pKa:
The following pKa values in the logarithm range of 1-14 for acidic and basic groups in the molecular structure of the test substance were calculated using the Perrin calculation method:
Acidic
RRCHOH pKa 13.2
No pKa values for basic groups in the molecular structure of the test substance in the logarithm range of 1-14 were calculated. - Conclusions:
- The log Pow of 2-ethylhexyl-S-lactate was determined to be 3.3.
- Executive summary:
The HPLC method was chosen for the determination of the partition coefficient of PURASOLV®EHL (2-ethylhexyl-S-lactate).
The log Pow of 2-ethylhexyl-S-lactate was determined to be 3.3.
Reference
Table 1: Pow of the test substance
Substance |
tr,1 |
tr,2 |
mean tr |
log Pow |
Pow |
Area |
|
|
|
|
|
|
|
Formamide (t0) |
1.138 |
1.136 |
1.137 |
|
|
|
|
|
|
|
|
|
|
Nitrobenzene |
2.015 |
2.010 |
2.013 |
1.9 |
|
|
Toluene |
3.371 |
3.363 |
3.367 |
2.7 |
|
|
Bromobenzene |
3.596 |
3.586 |
3.591 |
3.0 |
|
|
1,4-Dichlorobenzene |
4.506 |
4.494 |
4.500 |
3.4 |
|
|
Biphenyl |
6.327 |
6.312 |
6.320 |
4.0 |
|
|
1,2,4-Trichlorobenzene |
7.475 |
7.457 |
7.466 |
4.2 |
|
|
|
|
|
|
|
|
|
Test substance |
4.115 |
4.115 |
4.115 |
3.3 |
1.8 x 103 |
98.9 |
Impurity |
5.678 |
5.677 |
5.678 |
3.8 |
5.9 x 103 |
1.1 |
|
|
|
|
|
|
|
Description of key information
The log Pow of 2-ethylhexyl-S-lactate was determined to be 3.3.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.3
- at the temperature of:
- 25 °C
Additional information
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