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EC number: 202-903-7 | CAS number: 100-94-7
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 019
- Report date:
- 2019
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Dibenzyldimethylammonium chloride
- EC Number:
- 202-903-7
- EC Name:
- Dibenzyldimethylammonium chloride
- Cas Number:
- 100-94-7
- Molecular formula:
- C16H20N.Cl
- IUPAC Name:
- dibenzyldimethylammonium chloride
- Test material form:
- solid: crystalline
Constituent 1
Study design
- Analytical method:
- other: The samples were analysed using CE with indirect UV/VISdetection for determination of dibenzyldimethylammonium and potentiometric titration with silver nitrate solution for determination of chloride.
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- log Pow
- Partition coefficient:
- -1.83
- Temp.:
- 23 °C
- pH:
- 6.1
- Remarks on result:
- other: determined via dibenzyldimethylammonium
- Key result
- Type:
- log Pow
- Partition coefficient:
- -1.83
- Temp.:
- 23 °C
- pH:
- 6.1
- Remarks on result:
- other: determined via chloride
Any other information on results incl. tables
Results
Analysis of the stock solutions (determined via dibenzyldimethylammonium)
Stock solution |
Concentration of test item nominal
[mg/l] |
Concentration of test item found (duplicate analysis) [mg/l] |
Recovery
[%] |
1 |
2590 |
2479 |
95.7 |
2 |
2569 |
2483 |
96.7 |
log Pow calculation (determined via dibenzyldimethylammonium)
Test |
Ctest item, nominal [mg/l] |
Vwater [mI] |
Vn-octanol [mI] |
Cfound inwater [mI/l] |
Cfound in n-octanol [mI/l] |
Pow |
log Pow |
1a |
2589.76 |
50 |
100 |
2434.6986 |
37.0182 |
0.0152 |
-1.82 |
1b |
2589.76 |
50 |
50 |
2453.7872 |
37.6785 |
0.0154 |
-.181 |
1c |
2589.76 |
100 |
50 |
2527.2984 |
35.4751 |
0.0140 |
-1.85 |
2a |
2568.76 |
50 |
100 |
2423.8524 |
34.4083 |
0.0142 |
-1.85 |
2b |
2568.76 |
50 |
50 |
2439.8237 |
37.1052 |
0.0152 |
-1.82 |
2c |
2568.76 |
100 |
50 |
2515.3692 |
38.6544 |
0.0154 |
-1.81 |
|
|
|
|
|
Mean |
0.0149 |
-1.83 |
|
|
|
|
|
SD |
+/- 0.0006 |
+/- 0.03 |
|
|
|
|
|
log Pow |
-1.83 |
|
Recovery (determined via dibenzyldimethylammonium)
Test |
mexp [mg] |
mfound water [mg] |
mfound n-octanol [mg] |
mfound water * [mg] |
recovery [%] |
pHwater** |
1a |
129.488 |
121.735 |
3.702 |
125.437 |
96.9 |
6.0 |
1b |
129.488 |
122.689 |
1.884 |
124.573 |
96.2 |
6.2 |
1c |
258.976 |
252.730 |
1.774 |
254.504 |
98.3 |
5.9 |
2a |
128.438 |
121.193 |
3.441 |
124.633 |
97.0 |
6.2 |
2b |
128.438 |
121.991 |
1.855 |
123.846 |
96.4 |
6.2 |
2c |
256.876 |
251.537 |
1.933 |
253.470 |
98.7 |
6.3 |
* For calculation of the recovery the values of mtound, water were used.
** The mean of all pH values of the water phases: pH = 6.1.
Remark: All results in the tables are calculated with non-rounded values.
Analysis of the stock solutions (determined via chloride)
Stock solution |
Concentration of test item nominal
[mg/l] |
Concentration of test item found (duplicate analysis) [mg/l] |
Recovery
[%] |
1 |
331 |
330 |
99.6 |
2 |
329 |
330 |
100.4 |
log Powcalculation (determined via chloride, duplicate analysis)
Test |
Ctest item, nominal [mg/l] |
Vwater [mI] |
Vn-octanol [mI] |
Cfound inwater [mI/l] |
Cfound in n-octanol [mI/l] |
Pow |
log Pow |
1a |
331.49 |
50 |
100 |
320 |
4.939 |
0.0154 |
-1.81 |
1b |
331.49 |
50 |
50 |
330 |
4.777 |
0.0145 |
-1.84 |
1c |
331.49 |
100 |
50 |
330 |
5.100 |
0.0155 |
-1.81 |
2a |
328.80 |
50 |
100 |
320 |
4.602 |
0.0144 |
-1.84 |
2b |
328.80 |
50 |
50 |
330 |
4.781 |
0.0145 |
-1.84 |
2c |
328.80 |
100 |
50 |
330 |
4.524 |
0.0137 |
-1.86 |
|
|
|
|
|
Mean |
0.0149 |
-1.83 |
|
|
|
|
|
SD |
+/- 0.0008 |
+/- 0.03 |
|
|
|
|
|
log Pow |
-1.83 |
|
Recovery (determined via chloride, duplicate analysis)
Test |
mexp [mg] |
mfound water [mg] |
mfound n-octanol [mg] |
mfound water * [mg] |
recovery [%] |
pHwater** |
1a |
16.574 |
16.000 |
0.494 |
16.494 |
99.5 |
6.0 |
1b |
16.574 |
16.500 |
0.239 |
16.739 |
101.0 |
6.2 |
1c |
33.149 |
33.000 |
0.255 |
33.255 |
100.3 |
5.9 |
2a |
16.440 |
16.000 |
0.460 |
16.460 |
100.1 |
6.2 |
2b |
16.440 |
16.500 |
0.239 |
16.739 |
101.8 |
6.2 |
2c |
32.880 |
33.000 |
0.226 |
33.226 |
101.1 |
6.3 |
Mean pHwater |
6.1 |
|||||
* For calculation of the recovery the values of mround, water were used.
** The mean of all pH values of the water phases: pH = 6.1.
Remark: All results in the tables are calculated with non-rounded values.
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