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EC number: 209-967-5 | CAS number: 599-61-1
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:
- 24 August 2011 - 17 November 2011
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: This study has been performed according to OECD and EC guidelines and in compliance with GLP principles.
- 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:
- EU Method A.8 (Partition Coefficient)
- Version / remarks:
- (2008)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 0.76
- Temp.:
- 25 °C
- Remarks on result:
- other: neutral pH; result for main component; peak area = 96%
- Type:
- Pow
- Partition coefficient:
- 5.8
- Temp.:
- 25 °C
- Remarks on result:
- other: neutral pH; result for main component; peak area = 96%
- Type:
- log Pow
- Partition coefficient:
- < 0.3
- Temp.:
- 25 °C
- Remarks on result:
- other: neutral pH; result for impurity I; peak area = 2.1%
- Type:
- Pow
- Partition coefficient:
- < 2
- Temp.:
- 25 °C
- Remarks on result:
- other: neutral pH; result for impurity I; peak area = 2.1%
- Type:
- log Pow
- Partition coefficient:
- 0.51
- Temp.:
- 25 °C
- Remarks on result:
- other: neutral pH; result for impurity II; peak area = 1.9%
- Type:
- Pow
- Partition coefficient:
- 3.3
- Temp.:
- 25 °C
- Remarks on result:
- other: neutral pH; result for impurity II; peak area = 1.9%
- Conclusions:
- The HPLC method was applied for the determination of the partition coefficient (Pow) of 3,3’-DDS. The log Pow and Pow values of the main constituent were 0.76 and 5.8, respectively.
- Executive summary:
The Pow and log Pow values of the test substance and impurities (> 1% by area) at neutral pH were:
log Pow
Pow
Area %
Test substance
0.76
5.8
96
Impurity I
<0.3
<2.0
2.1
Impurity II
0.51
3.3
1.9
Reference
Calculation method
Calculation of the Pow
The Pow of the test substance was calculated to be 12.9 (log Pow 1.11) 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:
acidic: none
basic:
RC6H4NH3+ : pKa 3.10
RC6H4NH3+ : pKa 2.18
HPLC Method
In the chromatogram of the test solution, one major peak and several small test substance peaks were observed.
The equation of the regression line was: log k’ = 0.660 x log Pow– 0.365 (r = 0.9998, n = 12).
Powof the test substance
Substance |
tr,1 |
tr,2 |
mean tr |
log Pow |
Pow |
Area % |
|
|
|
|
|
|
|
Formamide (t0) |
1.141 |
1.140 |
1.141 |
|
|
|
|
|
|
|
|
|
|
Ethylmethylketone |
1.942 |
1.934 |
|
0.3 |
|
|
Benzylalcohol |
3.659 |
3.656 |
|
1.1 |
|
|
Nitrobenzene |
9.832 |
9.837 |
|
1.9 |
|
|
Toluene |
32.559 |
32.584 |
|
2.7 |
|
|
Bromobenzene |
46.566 |
46.618 |
|
3.0 |
|
|
1,4-Dichlorobenzene |
87.165 |
87.373 |
|
3.4 |
|
|
|
|
|
|
|
|
|
Impurity I |
0.679 |
0.678 |
0.679 |
<0.3 |
<2.0 |
2.1 |
Impurity II |
2.214 |
2.213 |
2.214 |
0.51 |
3.3 |
1.9 |
Test substance |
2.705 |
2.704 |
2.705 |
0.76 |
5.8 |
96 |
Description of key information
DETERMINATION OF PHYSICO-CHEMICAL PROPERTIES OF 3,3’-DDS, project 496966, 2011
Dr. Ir. E. Baltussen.
Study performed according to OECD and EC guidelines and in compliance with GLP principles.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 0.76
- at the temperature of:
- 25 °C
Additional information
The HPLC method was applied for the determination of the partition coefficient (Pow) of 3,3’-DDS. The log Pow and Pow values of the main constituent were 0.76 and 5.8, respectively.
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