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Registration Dossier
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EC number: 281-689-7 | CAS number: 84012-44-2 Extractives and their physically modified derivatives such as tinctures, concretes, absolutes, essential oils, oleoresins, terpenes, terpene-free fractions, distillates, residues, etc., obtained from Triticum aestivum, Gramineae.
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 14 February 2018 to 10 April 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 23 November 2004
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Wheat, ext.
- EC Number:
- 281-689-7
- EC Name:
- Wheat, ext.
- Cas Number:
- 84012-44-2
- Molecular formula:
- UVCB, not applicable
- IUPAC Name:
- Wheat, ext.
- Test material form:
- liquid
- Details on test material:
- Appearance: Straw to yellow syrup
Purity/Composition: Not indicated
Test item storage: At room temperature
Additional information
Test Facility test item number: 209099/A
Purity/Composition correction factor: No correction factor required
Test item handling: No specific handling conditions required
1
- Specific details on test material used for the study:
- Appearance: Straw to yellow syrup
Purity/Composition: Not indicated
Test item storage: At room temperature
Additional information
Test Facility test item number: 209099/A
Purity/Composition correction factor: No correction factor required
Test item handling: No specific handling conditions required
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 6.9
- Temp.:
- 308 K
- pH:
- ca. 7
- Remarks on result:
- other: Major component
Any other information on results incl. tables
Results - HPLC method
UPLC-UV chromatograms of the test item solution and corresponding blank are shown in Figure 4 (attached) and Figure 5 (attached) , respectively. In the chromatogram of the test solution, many test item peaks were observed.
The results of the HPLC method are given in the table below. Figure 6 (attached) shows the calibration curve of the log k’ of the reference substances as function of log Pow. The equation of the regression line was: log k’ = 0.322´log Pow– 0.808 (r = 0.994, n = 18).
Powof the
Test Item
Substance |
Retention time (min) |
log Pow |
Pow |
Peak area |
||
tr,1 |
tr,2 |
mean |
||||
Formamide (t0) |
0.601 |
0.600 |
0.601 |
|
|
|
Benzylalcohol |
0.768 |
0.768 |
0.768 |
1.1 |
|
|
Nitrobenzene |
0.940 |
0.940 |
0.940 |
1.9 |
|
|
Toluene |
1.479 |
1.480 |
1.480 |
2.7 |
|
|
1,4-Dichlorobenzene |
1.898 |
1.900 |
1.899 |
3.4 |
|
|
Biphenyl |
2.534 |
2.538 |
2.536 |
4.0 |
|
|
Dibenzyl |
4.177 |
4.183 |
4.180 |
4.8 |
|
|
Triphenylamine |
7.615 |
7.623 |
7.619 |
5.7 |
|
|
4,4’-DDT |
10.871 |
10.881 |
10.876 |
6.5 |
|
|
Benzo[ghi]perylene |
17.225 |
17.286 |
17.256 |
7.2 |
|
|
Test item – peak 1 |
1.992 |
2.003 |
1.998 |
3.7 |
4.5´103 |
0.036 |
Test item – peak 2 |
2.503 |
2.498 |
2.501 |
4.1 |
1.2´104 |
0.034 |
Test item – peak 3 |
2.685 |
2.673 |
2.679 |
4.2 |
1.5´104 |
0.034 |
Test item – peak 4 |
2.962 |
2.965 |
2.964 |
4.4 |
2.3´104 |
0.23 |
Test item – peak 5 |
3.115 |
3.107 |
3.111 |
4.4 |
2.8´104 |
0.069 |
Test item – peak 6 |
3.219 |
3.208 |
3.214 |
4.5 |
3.1´104 |
0.13 |
Test item – peak 7 |
3.492 |
3.497 |
3.495 |
4.6 |
4.3´104 |
0.23 |
Test item – peak 8 |
3.557 |
3.554 |
3.556 |
4.7 |
4.6´104 |
0.46 |
Test item – peak 9 |
3.925 |
3.938 |
3.932 |
4.8 |
6.7´104 |
0.13 |
Test item – peak 10 |
4.253 |
4.257 |
4.255 |
5.0 |
8.9´104 |
1.1 |
Test item – peak 11 |
9.348 |
9.345 |
9.347 |
6.1 |
1.3´106 |
0.70 |
Test item – peak 12 |
10.780 |
10.776 |
10.778 |
6.3 |
2.2´106 |
8.5 |
Test item – peak 13 |
11.400 |
11.402 |
11.401 |
6.4 |
2.6´106 |
1.2 |
Test item – peak 14 |
11.988 |
11.989 |
11.989 |
6.5 |
3.0´106 |
1.1 |
Test item – peak 15 |
14.268 |
14.262 |
14.265 |
6.7 |
5.4´106 |
2.2 |
Test item – peak 16 |
16.507 |
16.486 |
16.497 |
6.9 |
8.6´106 |
37 |
Test item – peak 17 |
19.912 |
19.911 |
19.912 |
> 7.2 |
>1.6´107 |
1.3 |
Test item – peak 18 |
20.551 |
20.551 |
20.551 |
> 7.2 |
>1.6´107 |
1.1 |
Test item – peak 19 |
22.787 |
22.791 |
22.789 |
> 7.2 |
>1.6´107 |
27 |
Test item – peak 20 |
23.244 |
23.250 |
23.247 |
> 7.2 |
>1.6´107 |
5.5 |
Test item – peak 21 |
23.428 |
23.434 |
23.431 |
> 7.2 |
>1.6´107 |
11 |
Test item – peak 22 |
24.379 |
24.388 |
24.384 |
> 7.2 |
>1.6´107 |
1.5 |
Applicant's summary and conclusion
- Conclusions:
- The octanol-water partition coefficient of the test substance was determined to be 6.9 Log Pow at 308 ±1 K, under the conditions of the test.
- Executive summary:
In this guideline (OECD 117) study, conducted with GLP certification, the octanol-water partition coefficient was found to be 6.9 Log Pow at 308 ±1 K.
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