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EC number: 213-709-7 | CAS number: 1003-52-7
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 26 March 2010 - 05 July 2010
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: This study has been performed according to OECD and EC guidelines and according to GLP principles.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 010
- Report date:
- 2010
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask 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:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 4-methyloxazole-5-carbonitrile
- EC Number:
- 213-709-7
- EC Name:
- 4-methyloxazole-5-carbonitrile
- Cas Number:
- 1003-52-7
- Molecular formula:
- C5H4N2O
- IUPAC Name:
- 4-methyl-1,3-oxazole-5-carbonitrile
- Details on test material:
- Name of test material (as cited in study report): CMO
Molecular formula: C5H4N2O
Molecular weight: 108.1
Substance type: Clear colourless liquid
Physical state: liquid
Analytical purity: 99.9%
Impurities (identity and concentrations): -
Composition of test material, percentage of components: -
Isomers composition: -
Purity test date: -
Lot/batch No.: 485
Expiration date of the lot/batch: 04 December 2010
Stability under storage conditions: stable
Storage condition of test material: In refrigerator (2-8°C) in the dark under nitrogen
Other: Hygroscopic
Constituent 1
Results and discussion
Partition coefficientopen allclose all
- Type:
- Pow
- Partition coefficient:
- 3.4
- Temp.:
- 20 °C
- pH:
- ca. 8.6
- Type:
- log Pow
- Partition coefficient:
- 0.53
- Temp.:
- 20 °C
- pH:
- ca. 8.6
Any other information on results incl. tables
Main study Pow of the test substance
Ratio |
Analysed concentration |
Pow |
log Pow |
pH |
|
n-octanol |
water |
||||
|
|
|
|
|
|
1:1 |
0.484 |
0.149 |
3.2 |
0.51 |
6.8 |
|
0.513 |
0.151 |
3.4 |
0.53 |
6.8 |
|
|
|
|
|
|
1:2 |
0.619 |
0.182 |
3.4 |
0.53 |
6.8 |
|
0.602 |
0.181 |
3.3 |
0.52 |
6.8 |
|
|
|
|
|
|
2:1 |
0.426 |
0.121 |
3.5 |
0.55 |
6.8 |
|
0.422 |
0.123 |
3.4 |
0.54 |
6.8 |
|
|
|
|
|
|
Mean |
3.4 |
0.53 |
|
||
Standard deviation |
0.092 |
|
|
||
Recoveries were between 95 and 99%.
Applicant's summary and conclusion
- Conclusions:
The shake flask method was chosen for the determination of the partition coefficient of CMO.
The Pow and log Pow values of the test substance at 20°C were 3.4 and 0.53, respectively.
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