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EC number: 249-636-2 | CAS number: 29450-45-1
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 23.10.2007 - 21.11.2007
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 007
- Report date:
- 2007
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
Test material
- Reference substance name:
- 2-ethylhexyl (4-chloro-2-methylphenoxy)acetate
- EC Number:
- 249-636-2
- EC Name:
- 2-ethylhexyl (4-chloro-2-methylphenoxy)acetate
- Cas Number:
- 29450-45-1
- Molecular formula:
- C17H25ClO3
- IUPAC Name:
- 2-ethylhexyl (4-chloro-2-methylphenoxy)acetate
- Reference substance name:
- (4-chloro-2-methylphenoxy)acetic acid
- EC Number:
- 202-360-6
- EC Name:
- (4-chloro-2-methylphenoxy)acetic acid
- Cas Number:
- 94-74-6
- Molecular formula:
- C9H9ClO3
- IUPAC Name:
- (4-chloro-2-methylphenoxy)acetic acid
- Test material form:
- liquid
Constituent 1
impurity 1
Study design
- Analytical method:
- gas chromatography
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- log Pow
- Partition coefficient:
- >= 3.77 - <= 4.49
- Temp.:
- 20 °C
- pH:
- 4
- Key result
- Type:
- log Pow
- Partition coefficient:
- >= 3.19 - <= 3.71
- Temp.:
- 20 °C
- pH:
- 7
- Key result
- Type:
- log Pow
- Partition coefficient:
- >= 3.17 - <= 3.75
- Temp.:
- 20 °C
- pH:
- 10
Any other information on results incl. tables
Results
Measurement for pH = 4
The measured MCPA-2EH concentration in stock solution (n-octanol) was 9 100 mg/kg (7 507.5 mg/dm3). Density of n-octanol (supplier data) is 0.825 kg/dm3
Vial number |
1 |
2 |
3 |
4 |
5 |
6 |
TemperatureoC |
20.0 |
20.0 |
20.2 |
20.1 |
20.1 |
20.3 |
Volume of added stock solution, ml |
1 |
1 |
1 |
1 |
1 |
1 |
Volume of water, ml |
5 |
5 |
6.7 |
6.7 |
3.3 |
3.3 |
Volume of n-octanol, ml |
4 |
4 |
2.3 |
2.3 |
5.7 |
5.7 |
Volume n-octanol phase / volume of water phase |
1:1 |
1:2 |
2:1 |
|||
MCPA-2EH concentration in water phase, mg/kg MCPA-2EH concentration in water phase, mg/dm3 |
1.25 |
1.27 |
2.05 |
1.84 |
1.02 |
1.02 |
MCPA-2EH concentration in n-octanol phase, mg/kg MCPA-2EH concentration in n-octanol phase, mg/dm3 |
1 780 1 469 |
1 840 1 518 |
2 410 1 988 |
2 300 1 898 |
1 160 957 |
1 180 974 |
Mass of MCPA-2EH in water phase *10^3, mg |
0.99 |
0.055 |
1.608 |
2.814 |
- |
0.264 |
Mass of MCPA-2EH in n-octanol phase *10^3, mg |
7 343 |
7 590 |
6 590 |
6 263 |
6 412 |
6 526 |
Mass of MCPA-2EH in both phases *10^3, mg |
7 343 |
7 590 |
6 592 |
6 266 |
- |
6 526 |
Added mass of MCPA-2EH *10^3, mg |
7 507.5 |
7 507.5 |
7 507.5 |
7 507.5 |
7 507.5 |
7 507.5 |
Measured pH values of water phase
Vial number |
1 |
2 |
3 |
4 |
5 |
6 |
pH before test |
4.00 |
4.00 |
4.01 |
4.01 |
4.01 |
4.00 |
pH after test |
4.00 |
4.00 |
4.01 |
4.01 |
4.00 |
4.00 |
Calculated values of MCPA-2EH partition coefficient n-octanol / water
Vial number |
1 |
2 |
3 |
4 |
5 |
6 |
Volume n-octanol phase / volume of water phase |
1:1 |
1:2 |
2:1 |
|||
Pow= Cn-octanol/ Cwater |
7 417 |
138 000 |
8 283 |
4 519 |
- |
12 175 |
Log Pow = log (Cn-octanol/ Cwater) |
3.87 |
5.14 |
3.92 |
3.66 |
- |
4.09 |
Average log Pow + standard deviation |
4.51 ± 0.90 |
3.79 ± 0.18 |
4.09 |
|||
Average log Pow + standard deviation |
4.13 ± 0.36 |
|||||
Results
Measurement for pH = 7
The measured MCPA-2EH concentration in stock solution (n-octanol) was 8 000 mg/kg (6 600 mg/dm3). Density of n-octanol (supplier data) is 0.825 kg/dm3
Vial number |
1 |
2 |
3 |
4 |
5 |
6 |
TemperatureoC |
20.0 |
20.0 |
20.0 |
19.9 |
19.8 |
20.0 |
Volume of added stock solution, ml |
1 |
1 |
1 |
1 |
1 |
1 |
Volume of water, ml |
5 |
5 |
6.7 |
6.7 |
3.3 |
3.3 |
Volume of n-octanol, ml |
4 |
4 |
2.3 |
2.3 |
5.7 |
5.7 |
Volume n-octanol phase / volume of water phase |
1:1 |
1:2 |
2:1 |
|||
MCPA-2EH concentration in water phase, mg/kg MCPA-2EH concentration in water phase, mg/dm3 |
0.45 |
1.39 |
0.58 |
0.23 |
0.43 |
0.28 |
MCPA-2EH concentration in n-octanol phase, mg/kg MCPA-2EH concentration in n-octanol phase, mg/dm3 |
1 520 1 354 |
1 570 1 295 |
2 300 1 898 |
2 250 1 856 |
1 110 916 |
1 140 941 |
Mass of MCPA-2EH in water phase *10^3, mg |
2.25 |
6.95 |
3.89 |
1.54 |
1.42 |
0.92 |
Mass of MCPA-2EH in n-octanol phase *10^3, mg |
6 270 |
6 476 |
6 262 |
6 126 |
6 136 |
6 301 |
Mass of MCPA-2EH in both phases *10^3, mg |
6 272 |
6 483 |
6 266 |
6 127 |
6 137 |
6 302 |
Added mass of MCPA-2EH *10^3, mg |
6 600 |
6 600 |
6 600 |
6 600 |
6 600 |
6 600 |
Measured pH values of water phase
Vial number |
1 |
2 |
3 |
4 |
5 |
6 |
pH before test |
7.01 |
7.01 |
7.05 |
7.05 |
7.00 |
7.00 |
pH after test |
7.02 |
7.01 |
7.04 |
7.05 |
7.00 |
7.00 |
Calculated values of MCPA-2EH partition coefficient n-octanol / water
Vial number |
1 |
2 |
3 |
4 |
5 |
6 |
Volume n-octanol phase / volume of water phase |
1:1 |
1:2 |
2:1 |
|||
Pow= Cn-octanol/ Cwater |
2 787 |
932 |
3 272 |
8 071 |
2 130 |
3 359 |
Log Pow = log (Cn-octanol/ Cwater) |
3.45 |
2.97 |
3.52 |
3.91 |
3.33 |
3.53 |
Average log Pow + standard deviation |
3.21 ± 0.34 |
3.72 ± 0.28 |
3.43 ± 0.14 |
|||
Average log Pow + standard deviation |
3.45 ± 0.26 |
|||||
Results
Measurement for pH = 10
The measured MCPA-2EH concentration in stock solution (n-octanol) was 7 870 mg/kg (6 432.75 mg/dm3). Density of n-octanol (supplier data) is 0.825 kg/dm3
Vial number |
1 |
2 |
3 |
4 |
5 |
6 |
TemperatureoC |
20.1 |
20.0 |
19.8 |
19.9 |
20.0 |
20.0 |
Volume of added stock solution, ml |
1 |
1 |
1 |
1 |
1 |
1 |
Volume of water, ml |
5 |
5 |
6.7 |
6.7 |
3.3 |
3.3 |
Volume of n-octanol, ml |
4 |
4 |
2.3 |
2.3 |
5.7 |
5.7 |
Volume n-octanol phase / volume of water phase |
1:1 |
1:2 |
2:1 |
|||
MCPA-2EH concentration in water phase, mg/kg MCPA-2EH concentration in water phase, mg/dm3 |
0.75 |
0.74 |
0.31 |
0.33 |
0.27 |
0.70 |
MCPA-2EH concentration in n-octanol phase, mg/kg MCPA-2EH concentration in n-octanol phase, mg/dm3 |
1 510 1 246 |
1 530 1 262 |
2 290 1 889 |
2 350 1 939 |
1 180 987 |
1 150 949 |
Mass of MCPA-2EH in water phase *10^3, mg |
3.55 |
3.70 |
2.077 |
2.211 |
0.891 |
2.310 |
Mass of MCPA-2EH in n-octanol phase *10^3, mg |
6 229 |
6 311 |
6 235 |
6 398 |
6 522 |
6 357 |
Mass of MCPA-2EH in both phases *10^3, mg |
6 232 |
6 315 |
6 236 |
6 400 |
6 523 |
6 359 |
Added mass of MCPA-2EH *10^3, mg |
6 432.75 |
6 432.75 |
6 432.75 |
6 432.75 |
6 432.75 |
6 432.75 |
Measured pH values of water phase
Vial number |
1 |
2 |
3 |
4 |
5 |
6 |
pH before test |
10.01 |
10.05 |
10.00 |
9.89 |
9.92 |
10.05 |
pH after test |
10.03 |
10.04 |
10.20 |
9.95 |
10.01 |
10.08 |
Calculated values of MCPA-2EH partition coefficient n-octanol / water
Vial number |
1 |
2 |
3 |
4 |
5 |
6 |
Volume n-octanol phase / volume of water phase |
1:1 |
1:2 |
2:1 |
|||
Pow= Cn-octanol/ Cwater |
1 755 |
1 706 |
6 094 |
5 875 |
3 606 |
1 355 |
Log Pow = log (Cn-octanol/ Cwater) |
3.24 |
3.23 |
3.79 |
3.77 |
3.56 |
3.13 |
Average log Pow + standard deviation |
3.20 ± 0.01 |
3.78 ± 0.00 |
3.35 ± 0.30 |
|||
Average log Pow + standard deviation |
3.46 ± 0.29 |
|||||
Applicant's summary and conclusion
- Conclusions:
- The partition coefficient for the test substance in octanol: buffer at 20 °C was determined to be:
4.13 ± 0.36 at pH 4.0
3.45 ± 0.26 at pH 7.0
3.46 ± 0.29 at pH 10.0
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