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EC number: 936-023-6 | CAS number: 950782-86-2
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-Guideline 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
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 2
- Temp.:
- 40 °C
- pH:
- 2
- Remarks on result:
- other: column temperature 40°C
- Type:
- log Pow
- Partition coefficient:
- 2.8
- Temp.:
- 40 °C
- pH:
- 4
- Remarks on result:
- other: column temperature 40°C
- Type:
- log Pow
- Partition coefficient:
- 2.8
- Temp.:
- 40 °C
- pH:
- 7
- Remarks on result:
- other: column temperature 40°C
- Type:
- log Pow
- Partition coefficient:
- 2.8
- Temp.:
- 40 °C
- pH:
- 9
- Remarks on result:
- other: column temperature 40°C
- Details on results:
- The log POW values showed no pH dependence in the pH range pH 4 to pH 9, but at pH 2 the log POW value decreased.
- 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-Guideline 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
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 2.1
- Temp.:
- 40 °C
- pH:
- 2
- Remarks on result:
- other: column temperature 40°C
- Type:
- log Pow
- Partition coefficient:
- 2.8
- Temp.:
- 40 °C
- pH:
- 4
- Remarks on result:
- other: column temperature 40°C
- Type:
- log Pow
- Partition coefficient:
- 2.8
- Temp.:
- 40 °C
- pH:
- 7
- Remarks on result:
- other: column temperature 40°C
- Type:
- log Pow
- Partition coefficient:
- 2.8
- Temp.:
- 40 °C
- pH:
- 9
- Remarks on result:
- other: column temperature 40°C
- Details on results:
- The log POW values showed no pH dependence in the pH range pH 4 to pH 9, but at pH 2 the log POW value decreased.
- 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-Guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, 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
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 3.7
- Temp.:
- 22 °C
- pH:
- 7
- Remarks on result:
- other: room temperature 22 °C +/- 5 °C
Referenceopen allclose all
Experimental Data: pH 2
Regression:log POW= a + b * log k'
Parameters:a = 2.3785 b = 1.7118 r = 0.9283
Test item |
1. Inj. tR (min) |
2. Inj. tR (min) |
Mean tR (min) |
k' |
log k' |
log POW |
AE 1170437 |
0.83 |
0.83 |
0.830 |
0.5631 |
-0.2494 |
1.951 |
Regression:log POW= a + b * log k'
Parameters:a = 2.3893 b = 1.6649 r = 0.9245
Test item |
1. Inj. tR [min] |
2. Inj. tR [min] |
Mean tR [min] |
k' |
log k' |
log POW |
AE 1170437 |
0.82 |
0.82 |
0.820 |
0.5589 |
-0.2526 |
1.969 |
Experimental Data: pH 4
Regression:log POW= a + b * log k'
Parameters:a = 2.0916 b = 2.1723 r = 0.9798
Test item |
1. Inj. tR (min) |
2. Inj. tR (min) |
Mean tR (min) |
k' |
log k' |
log POW |
AE 1170437 |
1.71 |
1.71 |
1.710 |
2.1725 |
0.3370 |
2.824 |
Regression:log POW= a + b * log k'
Parameters:a = 2.0974 b = 2.1683 r = 0.9799
Test item |
1. Inj. tR [min] |
2. Inj. tR [min] |
Mean tR [min] |
k' |
log k' |
log POW |
AE 1170437 |
1.71 |
1.71 |
1.710 |
2.1667 |
0.3358 |
2.825 |
Experimental Data: pH 7
Regression:log POW= a + b * log k'
Parameters:a = 2.0931 b = 2.1771 r = 0.9805
Test item |
1. Inj. tR (min) |
2. Inj. tR (min) |
Mean tR (min) |
k' |
log k' |
log POW |
AE 1170437 |
1.64 |
1.64 |
1.640 |
2.0769 |
0.3174 |
2.784 |
Regression:log POW= a + b * log k'
Parameters:a = 2.0991 b = 2.1718 r = 0.9804
Test item |
1. Inj. tR [min] |
2. Inj. tR [min] |
Mean tR [min] |
k' |
log k' |
log POW |
AE 1170437 |
1.64 |
1.64 |
1.640 |
2.0712 |
0.3162 |
2.786 |
Experimental Data: pH 9
Regression:log POW= a + b * log k'
Parameters:a = 2.0756 b = 2.1890 r = 0.9805
Test item |
1. Inj. tR (min) |
2. Inj. tR (min) |
Mean tR (min) |
k' |
log k' |
log POW |
AE 1170437 |
1.64 |
1.64 |
1.640 |
2.0943 |
0.3210 |
2.778 |
Regression:log POW= a + b * log k'
Parameters:a = 2.0983 b = 2.1791 r = 0.9811
Test item |
1. Inj. tR [min] |
2. Inj. tR [min] |
Mean tR [min] |
k' |
log k' |
log POW |
AE 1170437 |
1.64 |
1.64 |
1.640 |
2.0540 |
0.3126 |
2.779 |
Experimental Data: pH 2
RUN 1
Regression:log POW= a + b * log k'
Parameters:a = 2.2262 b = 1.2033 r = 0.8672
Test item |
1. Inj. tR (min) |
2. Inj. tR (min) |
Mean tR (min) |
k' |
log k' |
log POW |
AE 1170438 |
0.57 |
0.56 |
0.565 |
0.7121 |
-0.1474 |
2.049 |
RUN 2
Regression:log POW= a + b * log k'
Parameters: a = 2.2729 b = 1.1092 r = 0.8497
Test item |
1. Inj. tR [min] |
2. Inj. tR [min] |
Mean tR [min] |
k' |
log k' |
log POW |
AE 1170438 |
0.57 |
0.57 |
0.570 |
0.7325 |
-0.1352 |
2.123 |
Experimental Data: pH 4
RUN 1
Regression:log POW= a + b * log k'
Parameters:a = 1.6265 b = 2.2161 r = 0.9807
Test item |
1. Inj. tR (min) |
2. Inj. tR (min) |
Mean tR (min) |
k' |
log k' |
log POW |
AE 1170438 |
1.49 |
1.49 |
1.490 |
3.4745 |
0.5409 |
2.825 |
RUN 2
Regression:log POW= a + b * log k'
Parameters:a = 1.6336 b = 2.2111 r = 0.9806
Test item |
1. Inj. tR [min] |
2. Inj. tR [min] |
Mean tR [min] |
k' |
log k' |
log POW |
AE 1170438 |
1.48 |
1.48 |
1.480 |
3.4311 |
0.5354 |
2.818 |
Experimental Data: pH 7
RUN 1
Regression:log POW= a + b * log k'
Parameters:a = 1.6537 b = 2.2065 r = 0.9798
Test item |
1. Inj. tR (min) |
2. Inj. tR (min) |
Mean tR (min) |
k' |
log k' |
log POW |
AE 1170438 |
1.42 |
1.42 |
1.420 |
3.2643 |
0.5138 |
2.787 |
RUN 2
Regression:log POW= a + b * log k'
Parameters:a = 1.6763 b = 2.1904 r = 0.9800
Test item |
1. Inj. tR [min] |
2. Inj. tR [min] |
Mean tR [min] |
k' |
log k' |
log POW |
AE 1170438 |
1.42 |
1.42 |
1.425 |
3.2411 |
0.5107 |
2.795 |
Experimental Data: pH 9
RUN 1
Regression:log POW= a + b * log k'
Parameters:a = 1.6540 b = 2.1966 r = 0.9801
Test item |
1. Inj. tR (min) |
2. Inj. tR (min) |
Mean tR (min) |
k' |
log k' |
log POW |
AE 1170438 |
1.44 |
1.44 |
1.440 |
3.3114 |
0.5200 |
2.796 |
RUN 2
Regression:log POW= a + b * log k'
Parameters:a = 1.668 b = 2.1861 r = 0.9801
Test item |
1. Inj. tR [min] |
2. Inj. tR [min] |
Mean tR [min] |
k' |
log k' |
log POW |
AE 1170438 |
1.44 |
1.43 |
1.435 |
3.2708 |
0.5147 |
2.794 |
Concentrations and mass balance
Experiment: |
1A |
1B |
Phase ratio 1-octanol : water |
1 : 1 |
1 : 1 |
Volume of the 1-octanol phase [ml] |
10 |
10 |
Volume of the water phase [ml] |
10 |
10 |
Concentration in the 1-octanol phase [mg/L]* |
1049 |
1027 |
Concentration in the aqueous phase [mg/L]* |
0.22 |
0.21 |
Mass balance [mg] |
10.489 |
10.267 |
Mass balance [%] |
102 |
99 |
pH of the aqueous phase |
7.02 |
7.02 |
* rounded values
Partition coefficient and standard deviation
Exp. |
POW |
Average POW |
Log POW |
SD |
Rel SD (%) |
1 A |
4756 |
4824 |
3.7 |
0.01 |
0.2 |
1 B |
4893 |
Description of key information
HPLC-method
log Kow (pH 2): 2.0 -2.1
log Kow (pH 4): 2.8
log Kow (PH 7): 2.8
log Kow (PH 9): 2.8
Shake flask method
log Kow (pH7): 3.7
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.8
Additional information
OECD Guideline 117, HPLC Method
OECD Guideline 107, Shake flask method
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Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
