Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
25 January 2010 – 01 April 2010
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:
2010
Report Date:
2010

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
- Name of test material (as cited in study report): 7-ADCA
- Molecular formula: C8H10N2O3S
- Molecular weight: 214.2
- Substance type: White powder
- Physical state: solid
- Analytical purity: 99.0%
- Impurities: -
- Isomers composition: -
- Purity test date: -
- Lot/batch No: D212013
- Expiration date of the lot/batch: 28 February 2011 (retest date)
- Stability under test conditions: Stable

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficientopen allclose all
Type:
log Pow
Partition coefficient:
-2.8
Temp.:
20 °C
pH:
3.6
Type:
log Pow
Partition coefficient:
-3.8
Temp.:
20 °C
pH:
7

Any other information on results incl. tables

at pH 3.6

Ratio
n-octanol : buffer
[v:v]

Analysed concentration

Pow

log Pow

pH

n-octanol

[g/l]

buffer

[g/l]

 

 

 

 

 

 

1:1

5.92x10-5

3.38x10 -2

1.8x10-3

-2.8

3.6

 

5.32x10-5

3.41x10-2

1.6x10-3

-2.8

3.6

 

 

 

 

 

 

1:2

4.04x10-5

2.57x10-2

1.6x10-3

-2.8

3.6

 

4.40x10-5

2.55x10-2

1.7x10-3

-2.8

3.6

 

 

 

 

 

 

2:1

8.06x10-5

5.15x10-2

1.6x10-3

-2.8

3.6

 

7.90x10-5

5.16x10-2

1.5x10-3

-2.8

3.6

 

 

 

 

 

 

 

 

 

 

 

 

Mean

1.6x10-3

-2.8

 

Standard deviation

9.5x10-5

 

 

 

 

 

 

 

 

 The results on the recoveries of the test substance are between 99 and 101%.

 

at pH 7

Ratio
n-octanol : buffer
[v:v]

Analysed concentration

Pow

log Pow

pH

n-octanol


[g/l]

Buffer


[g/l]

 

 

 

 

 

 

1:1

5.04x10-6

3.45x10-2

1.5x10-4

-3.8

7.0

 

5.60x10-6

3.45x10-2

1.6x10-4

-3.8

7.0

 

 

 

 

 

 

1:2

4.17x10-6

2.59x10-2

1.6x10-4

-3.8

7.0

 

5.48x10-6

2.67x10-2

2.1x10-4

-3.7

7.0

 

 

 

 

 

 

2:1

9.26x10-6

5.17x10-2

1.8x10-4

-3.7

7.0

 

8.97x10-6

5.26x10-2

1.7x10-4

-3.8

7.0

 

 

 

 

 

 

 

 

 

 

 

 

Mean

1.7x10-4

-3.8

 

Standard deviation

2.0x10-5

 

 

 

 

 

 

 

 

 The results on the recoveries of the test substance are between 100 and 103%.

Applicant's summary and conclusion

Conclusions:
The shake flask method was chosen for the determination of the partition coefficient of 7-ADCA. The Pow and log Pow value of the test substance at 20°C were 1.6x10^-3 and -2.8 at pH 3.6 and 1.7x10^-4 and -3.8 at pH 7.