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EC number: 257-486-4 | CAS number: 51868-46-3
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- from 2017-02-09 to 2017-02-15
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- 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 - HPLC Method)
- Deviations:
- no
- GLP compliance:
- no
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 6.9
- Temp.:
- 20 °C
- Remarks on result:
- other: pH not determined
- Executive summary:
The partition coefficient n-octanol/water of the test item Disperse Blue 291:1 Br was determined according to the HPLC method.
It was found to be:
log POW> 6.57)
log POW=6.98)
7)above the highest log POW value of calibration substances (4,4’-DDT)
8)via extrapolation
Reference
Individual results
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 6.7.
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 |
1.085 |
1.086 |
1.086 |
Dead time: t0 = 1.086 min
Table3: Calibration data 1st injection
Calibration substance |
tR / min |
k |
log k |
log POW 1) |
2-Butanone |
1.282 |
0.18 |
-0.74 |
0.3 |
Acetanilide |
1.355 |
0.25 |
-0.61 |
1.0 |
Cinnamyl alcohol |
1.611 |
0.48 |
-0.32 |
1.9 |
2,6-Dichlorobenzonitrile |
2.029 |
0.87 |
-0.06 |
2.6 |
Allyl phenyl ether |
2.856 |
1.63 |
0.21 |
2.9 |
Benzophenone |
2.592 |
1.39 |
0.14 |
3.2 |
Cumene |
5.138 |
3.73 |
0.57 |
3.7 |
Diphenyl ether |
4.706 |
3.34 |
0.52 |
4.2 |
Fluoranthene |
9.370 |
7.63 |
0.88 |
5.1 |
4,4’-DDT |
22.464 |
19.69 |
1.29 |
6.5 |
1)OECD guideline 117, adopted 2004
Regression:
Parameters: a = 2.599
b = 2.842
r2= 0.9811
Table4: log POW of the test item – 1st injection
Test item |
tR/ min |
k |
log k |
log POW |
Disperse Blue 291/1 Br |
36.468 |
32.60 |
1.51 |
> 6.52) (6.9)3) |
2)above the highest log POW value of calibration substances (4,4’-DDT)
3)via extrapolation
Table5: Calibration data 2nd injection
Calibration substance |
tR / min |
k |
log k |
log POW 4) |
2-Butanone |
1.280 |
0.18 |
-0.75 |
0.3 |
Acetanilide |
1.354 |
0.25 |
-0.61 |
1.0 |
Cinnamyl alcohol |
1.609 |
0.48 |
-0.32 |
1.9 |
2,6-Dichlorobenzonitrile |
2.025 |
0.87 |
-0.06 |
2.6 |
Allyl phenyl ether |
2.853 |
1.63 |
0.21 |
2.9 |
Benzophenone |
2.587 |
1.38 |
0.14 |
3.2 |
Cumene |
5.124 |
3.72 |
0.57 |
3.7 |
Diphenyl ether |
4.693 |
3.32 |
0.52 |
4.2 |
Fluoranthene |
9.358 |
7.62 |
0.88 |
5.1 |
4,4’-DDT |
22.358 |
19.60 |
1.29 |
6.5 |
4)OECD guideline 117, adopted 2004
Regression:
Parameters: a = 2.604
b = 2.840
r2= 0.9811
Table6: log POW of the test item – 2nd injection
Test item |
tR/ min |
k |
log k |
log POW |
Disperse Blue 291/1 Br |
36.415 |
32.55 |
1.51 |
> 6.55) (6.9)6) |
5)above the highest log POW value of calibration substances (4,4’-DDT)
6)via extrapolation
The results of both measurements were averaged. The partition coefficient POW of the test item was determined to be:
log POW > 6.57)
log POW = 6.98)
7)above the highest log POWvalue of calibration substances (4,4’-DDT)
8)via extrapolation
Description of key information
The partition coefficient n-octanol/water of the test item Disperse Blue 291:1 Br was determined according to the HPLC method.
It was found to beabove the highest log POWvalue of calibration substances (4,4’-DDT; log POW= 6.5) and was hence extrapolated to be: log POW= 6.9
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 6.9
- at the temperature of:
- 20 °C
Additional information
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