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EC number: 700-609-8 | CAS number: 1231148-36-9
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 01 December 2010 – 21 January 2011
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: This study has been performed according to OECD and EC guidelines and according to GLP principles.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 011
- Report date:
- 2011
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)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 14,14',15,15'-tetradehydro-7,7'-spirobi[dibenzo[b,g][1,9,4,6]dioxadiazacyclododecine]
- EC Number:
- 700-609-8
- Cas Number:
- 1231148-36-9
- Molecular formula:
- C31H24N4O4
- IUPAC Name:
- 14,14',15,15'-tetradehydro-7,7'-spirobi[dibenzo[b,g][1,9,4,6]dioxadiazacyclododecine]
- Details on test material:
- - Name of test material (as cited in study report): SX-1
- Molecular formula: C31H24N4O4
- Molecular weight: 516.55
- Substance type: Pale yellow powder
- Physical state: solid
- Analytical purity: 99.7%
- Lot/batch No.: 008809
- Expiration date of the lot/batch: 02 November 2012
- Stability under test conditions: Stable
- Storage condition of test material: At room temperature in the dark
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Type:
- log Pow
- Partition coefficient:
- > 6.5
- Temp.:
- 25 °C
- pH:
- ca. 7
- Remarks on result:
- other: at neutral pH
- Type:
- Pow
- Partition coefficient:
- > 3 162 277
- Temp.:
- 25 °C
- pH:
- ca. 7
- Remarks on result:
- other: at neutral pH
- Type:
- log Pow
- Partition coefficient:
- 4.2
- Temp.:
- 25 °C
- pH:
- 12
- Remarks on result:
- other: at basic pH
- Type:
- Pow
- Partition coefficient:
- 15 849
- Temp.:
- 25 °C
- pH:
- 12
- Remarks on result:
- other: at basic pH
Any other information on results incl. tables
Calculation method
Calculation of the Pow
The Pow of the test substance was calculated to be 1.3 x 109 (log Pow 9.1) using the Rekker calculation method.
Calculation of the pKa
The following pKavalues in the logarithm range of 1 - 14 for acidic and basic groups in the molecular structure of the test substance were calculated using the Perrin calculation method:
- Non acidic groups
- Basic groups with pKa values of 11.2, 10.8, 10.4, 10.0
Pow at neutral pH
In the chromatogram of the test solution, one test substance related peak with a retention time of 37.2 minutes was observed. Under the same analytical conditions, the retention time of 2,4-DDT (log Pow = 6.5) was 24.9 minutes (i.e. elution at the isocratic part of the analytical method). Hence, it was concluded that the log Pow of test substance at neutral pH was > 6.5 (Pow> 3.2 x 106).
Pow at pH 12
In the chromatogram of the test solution, one test substance realed peak with a retention time of 3.3 minutes was observed.
The equation of the regression line was: log k’ = 0.423 x log Pow – 0.958 (r = 0.998, n = 12).
Pow of the test substance – basic conditions at pH 12
Substance |
tr,1 |
tr,2 |
mean tr |
log Pow |
Pow |
Area |
|
|
|
|
|
|
|
Formamide (t0) |
0.432 |
0.431 |
0.432 |
|
|
|
|
|
|
|
|
|
|
Nitrobenzene |
0.721 |
0.715 |
0.718 |
1.9 |
|
|
Biphenyl |
3.010 |
2.987 |
2.999 |
4.0 |
|
|
Dibenzyl |
5.939 |
5.885 |
5.912 |
4.8 |
|
|
Fluoranthene |
6.607 |
6.586 |
6.597 |
5.1 |
|
|
Triphenylamine |
13.824 |
13.713 |
13.769 |
5.7 |
|
|
2,4-DDT |
25.335 |
25.131 |
25.233 |
6.5 |
|
|
|
|
|
|
|
|
|
Test substance |
3.326 |
3.331 |
3.329 |
4.2 |
1.6 x 104 |
100 |
|
|
|
|
|
|
|
Applicant's summary and conclusion
- Conclusions:
- The HPLC method was applied for the determination of the partition coefficient (Pow) of SX-1. The log Pow values of the test substance under basic conditions at pH 12 and at neutral pH were 4.2 and > 6.5, respectively.
- Executive summary:
neutral pH
pH 12
Pow
log Pow
Area
%Pow
log Pow
Area
%Test substance
> 3.2x106
> 6.5
100
1.6x104
4.2
100
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