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EC number: 279-420-3 | CAS number: 80206-82-2
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- not applicable
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction: QSAR method cited as reliable in the REACH guidance
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- QSAR method. KOWWIN v1.68
- GLP compliance:
- no
- Remarks:
- not applicable
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 4.77
- Temp.:
- 25 °C
- pH:
- 7
- Details on results:
- The standard error cited for the QSAR is 0.33.
- Conclusions:
- A reliable QSAR method predicts a value for the partition co-efficient (logKow) of 4.77 for this substance.
- Executive summary:
A reliable QSAR method predicts a value for the partition co-efficient (logKow) of 4.77 for this substance.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- GLP compliance:
- no
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 5.4
- Temp.:
- 25 °C
- pH:
- 7.1
- Conclusions:
- Alcohols, C12-14 was determined according OECD Guideline 117. The partition coefficient of Alcohols, C12-14 was determined to be log Pow 5.4 at 25 °C and a pH of 7.1.
- Executive summary:
Alcohols, C12-14 was determined according OECD Guideline 117. The partition coefficient of Alcohols, C12-14 was determined to be log Pow 5.4 at 25 °C and a pH of 7.1.
Referenceopen allclose all
Overview of QSARs estimations on Partition coefficient of Alcohols, C12-14
Method
|
Results |
Remarks |
Reference |
QSAR estimate |
Log Kow(version 1.68 estimate):4.77
COEFF | VALUE -CH3 [aliphatic carbon] | 0.5473 | 0.5473 -CH2- [aliphatic carbon] | 0.4911 | 5.4021 -OH [hydroxy, aliphatic attach] |-1.4086 | -1.4086 Const | | Equation Constant | 0.2290 Log Kow = 4.7698 |
Valid with restrictions (2); QSAR method; Estimated values |
KOWWIN (v.1.68) |
Calibration
For calibration 20 -30 mg of the reference samples and of thio urea (dead time determination) are weighed into a 100 ml volumetric flask and filled up to 100 ml of a methanol-water mixture (80:20). This calibration mixture is then analysed by the reported chromatographic conditions.
substances |
log Pow |
retention time (min.) |
capacity factor k |
log k |
phenylbenzoate |
3.6 |
2.13 |
0.593 |
-0.23 |
diphenyl ether |
4.2 |
2.63 |
0.964 |
-0.02 |
dibenzyl |
4.8 |
3.90 |
1.913 |
0.28 |
flouranthene |
5.1 |
4.86 |
2.633 |
0.42 |
triphenylamine |
5.7 |
6.07 |
3.538 |
0.55 |
correlation log k and Pow
slope: 2.52
axis intercept: 4.17
correlation coefficient: 0.991
Measurement
200 -300 mg of the test sample are weighed into a 100 ml volumetric flask and filled up to 100 ml with methanol.
retention time (minutes) for C12: 5.61
peak area for C12: 222137
capacity factor for C12: 3.19
log k for C12: 0.50
log POW for C12: 5.4
retention time (minutes) for C14: 11.56
peak area for C14: 80213
capacity factor k for C14: 7.64
log k for C14: 0.88
log POW for C14: 6.4
Description of key information
Alcohols, C12-14 was determined according OECD Guideline 117. The partition coefficient of Alcohols, C12-14 was determined to be log Pow 5.4 at 25 °C and a pH of 7.1.
A reliable QSAR method predicts a value for the partition co-efficient (logKow) of 4.77 for this substance.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5.4
- at the temperature of:
- 25 °C
Additional information
Alcohols, C12-14 was determined according OECD Guideline 117. The partition coefficient of Alcohols, C12-14 was determined to be log Pow 5.4 at 25 °C and a pH of 7.1.
A reliable QSAR method predicts a value for the partition co-efficient (logKow) of 4.77 for this substance.
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