Registration Dossier
Registration Dossier
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EC number: 278-270-6 | CAS number: 75627-12-2
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- from 14 March 2017 to 21 July 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:
- other: EU method A.24 (Partition coefficient (n-octanol / water), HPLC method)
- Version / remarks:
- 2016
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 2004
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Version / remarks:
- 1996
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Xanthylium, 3,6-bis(ethylamino)-9-[2-(methoxycarbonyl)phenyl]-2,7-dimethyl-, molybdatesilicate
- EC Number:
- 278-270-6
- EC Name:
- Xanthylium, 3,6-bis(ethylamino)-9-[2-(methoxycarbonyl)phenyl]-2,7-dimethyl-, molybdatesilicate
- Cas Number:
- 75627-12-2
- Molecular formula:
- C54H58N4O6.MoO4 + C54H58N4O6.SiO3
- IUPAC Name:
- 3,6-bis(ethylamino)-9-[2-(methoxycarbonyl)phenyl]-2,7-dimethyl-10λ⁴-xanthen-10-ylium dioxomolybdenumbis(olate) silicate
- Test material form:
- solid: particulate/powder
- Details on test material:
- - Appearance: Pink powder
- Storage conditions: At room temperature
1
Study design
- Analytical method:
- other: UPLC
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.1
- Temp.:
- 20 °C
- Remarks on result:
- other: Mean RT= 2.5 min. Peak area= 2.8%. Unbuffered mobile phase.
- Key result
- Type:
- log Pow
- Partition coefficient:
- 5.7
- Temp.:
- 20 °C
- Remarks on result:
- other: Mean RT= 7.3 min. Peak area= 97%. Unbuffered mobile phase.
- Details on results:
- - Retention times of reference substances used for calibration: see table below;
- Details of fitted regression line: log k' = 0.331 x log Pow – 0.810 (r = 0.994, n=16);
- Graph of regression line and chromatograms: see attachment;
- The chromatogram of the test item showed one major peak and one small test item peak;
- The log Pow for the major peak was reported as the log Pow of the substance.
- Average retention data for test item: see table below;
- The value of log Pow obtained from duplicate measurements was within ± 0.1 log units.
Any other information on results incl. tables
Table: Results Partition coefficient n-octanol-water (HPLC method)
Substance |
RT1 |
RT2 |
RTmean |
log Pow |
Pow |
Area |
|
|
|
|
|
|
|
Formamide (t0) |
0.558 |
0.556 |
0.557 |
|
|
|
|
|
|
|
|
|
|
Benzylalcohol |
0.725 |
0.720 |
|
1.1 |
|
|
Nitrobenzene |
0.893 |
0.888 |
|
1.9 |
|
|
Toluene |
1.418 |
1.412 |
|
2.7 |
|
|
1,4-Dichlorobenzene |
1.829 |
1.823 |
|
3.4 |
|
|
Biphenyl |
2.452 |
2.444 |
|
4.0 |
|
|
Dibenzyl |
4.067 |
4.060 |
|
4.8 |
|
|
Triphenylamine |
7.437 |
7.433 |
|
5.7 |
|
|
4,4’-DDT |
10.631 |
10.627 |
|
6.5 |
|
|
|
|
|
|
|
|
|
Test item – peak 1 |
2.539 |
2.526 |
2.533 |
4.1 |
1.3 E4 |
2.8 |
Test item – peak 2 |
7.315 |
7.214 |
7.265 |
5.7 |
5.2 E5 |
97 |
|
|
|
|
|
|
|
Remark: the log Pow values of the reference substances are according to OECD TG 117.
Applicant's summary and conclusion
- Conclusions:
- The log Pow of the substance is 5.7 (at neutral pH).
- Executive summary:
The log Pow of the substance was determined using the HPLC method in a GLP study according to EC A.24, OECD 117 and OPPTS 830.7570. Formamide was used as unretained substance. Duplicate injections of unretained substance, reference substances and test item in an UPLC system. The mobile phase was 75/25 (v/v) methanol/water and the wavelength of detection was 210 nm. The chromatogram of the test item showed one major (97%) and one small (3%) test item peak with corrresponding log Pow values of 5.7 and 4.1, resp. From this it was concluded that the log Pow of the substance is 5.7 (at neutral pH).
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