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EC number: 696-317-2 | CAS number: 174489-76-0
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 001
- Report date:
- 2001
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- 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:
- prop-2-en-1-yl 2-(2-chloro-5-nitrobenzoyloxy)-2-methylpropanoate
- EC Number:
- 696-317-2
- Cas Number:
- 174489-76-0
- Molecular formula:
- C14H14ClNO6
- IUPAC Name:
- prop-2-en-1-yl 2-(2-chloro-5-nitrobenzoyloxy)-2-methylpropanoate
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Type:
- Pow
- Partition coefficient:
- ca. 3 400
- Temp.:
- 25 °C
- pH:
- >= 7.66 - <= 7.97
- Type:
- log Pow
- Partition coefficient:
- ca. 3.5
- Temp.:
- 25 °C
- pH:
- >= 7.66 - <= 7.97
- Details on results:
- Results and experimental Data refer to Table 1.
Any other information on results incl. tables
Table 1:
Test Mixture |
P1 |
P2 |
P3 |
P4 |
P5 |
P6 |
Amount of CA2218 (mg) |
65.2720 |
64.3765 |
130.5440 |
130.2455 |
32.9345 |
32.3375 |
Volume of Octanol (ml) |
20.0 |
20.0 |
40.0 |
40.0 |
10.0 |
10.0 |
Volume of Water (ml) |
20.0 |
20.0 |
20.0 |
20.0 |
20.0 |
20.0 |
Concentration of CA2218in the Octanol Phase (g/l)
Average |
3.264 3.274
3.269 |
3.209 3.183
3.196 |
3.278 3.311
3.295 |
3.277 3.247
3.262 |
3.332 3.328
3.330 |
3.319 3.320
3.320 |
Concentration of CA2218 in the Aqueous Phase (mg/ml)
Average |
0.946 0.961
0.954 |
0.941 0.936
0.939 |
0.990 0.976
0.983 |
0.937 0.933
0.935 |
0.942 0.935
0.939 |
0.994 0.985
0.990 |
pH of the aqueous phase |
7.66 |
7.74 |
7.90 |
7.97 |
7.78 |
7.97 |
Amount of CA2218 in the Octanol Phase (mg) |
65..3800 |
63.9200 |
131.8000 |
130.4800 |
33.3000 |
33.2000 |
Amount of CA2218 in the Aqueous Phase (mg) |
0.0191 |
0.0188 |
0.0197 |
0.0187 |
0.0188 |
0.0198 |
Total Amount of CA2218 in the two Phases (mg) |
65.3991 |
63.9388 |
131.8000 |
130.4987 |
33.3188 |
33.2198 |
Recovery (%) |
100 |
99.3 |
101 |
100 |
101 |
103 |
Pow |
3427 |
3404 |
3352 |
3489 |
3546 |
3354 |
Average Powfor each volume ratio |
3416 |
3421 |
3550 |
|||
Average Pow±Standard Deviation |
3400± 77 |
|||||
Logarithm to base 10 of Pow |
3.5 |
|||||
The result of the total average, it’s logarithm to base 10 and the standard and the standard deviation have been quoted correct to two significant figures.
Applicant's summary and conclusion
- Conclusions:
- The octanol/water partition coefficient of CA 2218 has been determined as:
Pow = 3400 (± 77) log Pow = 3.5 at 25 °C - Executive summary:
The octanol/water partition coefficient of CA 2218 has been determined using the shake flask method.
This study was performed in accordance with the OECD guideline for the testing of chemicals number 107, 1995, the EEC method A.8., Official Journal of the European Communities 92/69/EEC, 1992 and the Product Properties Test Guideline, OPPTS 830.7550, USA, 1996.
The octanol/water partition coefficient (Pow) and its logarithm to base 10 (log Pow) were determined to be:
Pow= 3400(± 77) log Pow= 3.5 at 25 °C
Log Pow is the logarithm to base 10 of the octanol/water partition coefficient.
The figure in parentheses represents one standard deviation about the mean value and all values have been quoted correct to two significant figures.
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