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EC number: 249-200-1 | CAS number: 28754-28-1
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- September 07, 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
Materials and methods
Test guidelineopen allclose all
- 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 - HPLC Method)
- Deviations:
- no
- GLP compliance:
- no
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 3-(5-chlorobenzoxazol-2-yl)-7-(diethylamino)-2-benzopyrone
- EC Number:
- 252-722-2
- EC Name:
- 3-(5-chlorobenzoxazol-2-yl)-7-(diethylamino)-2-benzopyrone
- Cas Number:
- 35773-43-4
- Molecular formula:
- C20H17ClN2O3
- IUPAC Name:
- 3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)-2H-chromen-2-one
- Test material form:
- solid
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.9
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not determined
Any other information on results incl. tables
Calculation of the partition coefficient log POW from the preliminary test
The program KOWWIN (part of EPI Suite) was used for calculating the log POW of the test item. The calculated value was 4.8.
Therefore according to the guidelines the partition coefficient n-octanol/water of the test item at room temperature was determined by the HPLC method.
HPLC method
The results from the HPLC method are summarized in Table2 to Table6.
Table2: Determination of the dead time t0
Dead time marker |
tR / min 1st injection |
tR / min 2st injection |
tR / min |
Formamide |
1.22 |
1.22 |
1.22 |
Table3: Calibration data 1st injection
Calibration substance |
tR / min |
k |
log k |
log POW 1) |
2-Butanone |
1.40 |
0.15 |
-0.84 |
0.3 |
Acetanilide |
1.47 |
0.20 |
-0.70 |
1.0 |
Cinnamyl alcohol |
1.71 |
0.40 |
-0.40 |
1.9 |
2,6-Dichlorobenzonitrile |
2.11 |
0.73 |
-0.14 |
2.6 |
Allyl phenyl ether |
2.95 |
1.41 |
0.15 |
2.9 |
Benzophenone |
2.66 |
1.18 |
0.07 |
3.2 |
Cumene |
5.26 |
3.31 |
0.52 |
3.7 |
Diphenyl ether |
4.84 |
2.96 |
0.47 |
4.2 |
Fluoranthene |
9.74 |
6.97 |
0.84 |
5.1 |
4,4’-DDT |
24.06 |
18.69 |
1.27 |
6.5 |
1)OECD guideline 117, adopted 2004
Regression:
Parameters: a = 2.7969
b = 2.741
r2= 0.9808
Table4: log POW of the test item – 1st injection
Test item |
tR/ min |
k |
log k |
log POW |
Disperse Yellow 184.1 |
8.11 |
5.64 |
0.75 |
4.9 |
Table5: Calibration data 2nd injection
Calibration substance |
tR / min |
k |
log k |
log POW 2) |
2-Butanone |
1.40 |
0.15 |
-0.83 |
0.3 |
Acetanilide |
1.47 |
0.20 |
-0.70 |
1.0 |
Cinnamyl alcohol |
1.72 |
0.40 |
-0.39 |
1.9 |
2,6-Dichlorobenzonitrile |
2.12 |
0.73 |
-0.14 |
2.6 |
Allyl phenyl ether |
2.96 |
1.42 |
0.15 |
2.9 |
Benzophenone |
2.67 |
1.19 |
0.07 |
3.2 |
Cumene |
5.29 |
3.33 |
0.52 |
3.7 |
Diphenyl ether |
4.86 |
2.97 |
0.47 |
4.2 |
Fluoranthene |
9.78 |
7.00 |
0.85 |
5.1 |
4,4’-DDT |
24.11 |
18.73 |
1.27 |
6.5 |
2)OECD guideline 117, adopted 2004
Regression:
Parameters: a = 2.7880
b = 2.746
r2= 0.9808
Table6: log POW of the test item – 2nd injection
Test item |
tR/ min |
k |
log k |
log POW |
Disperse Yellow 184.1 |
8.12 |
5.64 |
0.75 |
4.9 |
The partition coefficient POW of the test item was determined to be:
log POW= 4.9
Applicant's summary and conclusion
- Executive summary:
The partition coefficient n-octanol/water of the test itemDisperse Yellow 184.1was determined according to the HPLC method.
It was found to be:
log POW = 4.9
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