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Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
from 24 Oct 2017 to 27 Jan 2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Cross-reference
Reason / purpose for cross-reference:
reference to other study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2018
Report date:
2018

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Version / remarks:
2016
Deviations:
no
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Version / remarks:
1995
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
Version / remarks:
1996
Deviations:
no
GLP compliance:
yes
Type of method:
flask method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxamide
EC Number:
615-206-1
Cas Number:
709031-45-8
Molecular formula:
C6H10N2O.CH4O3S
IUPAC Name:
(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxamide
Test material form:
solid
Details on test material:
- Appearance: Light tan solid
- Storage conditions: At room temperature protected from light
Specific details on test material used for the study:
All solutions containing the test item were protected from light.

Study design

Analytical method:
other: LC-MS for the cation; IC with conductivity detection for the anion

Results and discussion

Partition coefficientopen allclose all
Key result
Type:
log Pow
Partition coefficient:
< -2.9
Temp.:
20 °C
pH:
7
Remarks on result:
other: based on the anion
Key result
Type:
log Pow
Partition coefficient:
-1.1
Temp.:
20 °C
pH:
7
Remarks on result:
other: based on the cation
Details on results:
BASED ON ANION
- Concentration analysed in the stock solution was 1.15 g/L.
- Nominal quantity of the substance in each test sample: 2.29 mg.
- Recovery (range) for the test samples: 85% - 129%.
- The log Pow values were within the criterion range of ± 0.3 log units (see table below).


BASED ON CATION
- Concentration analysed in the stock solution was 1.01 g/L.
- Nominal quantity of the substance in each test sample: 2.03 mg.
- Recovery (range) for the test samples: 89% - 103%.
- The log Pow values were within the criterion range of ± 0.3 log units (see table below).

Any other information on results incl. tables

Table: Shake-flask results (based on the response of the cation)

Ratio
n-octanol : water [v:v]

Analyzed concentration

Pow

log Pow

pH

n-octanol
[g/L]

Buffer pH 7
[g/L]

individual

mean

1:1

0.0240

0.301

8.0E-2

8.1E-2

-1.1

7.0

 

0.0240

0.295

8.1E-2

 

-1.1

7.0

1:2

0.0189

0.246

7.7E-2

7.6E-2

-1.1

7.0

 

0.0189

0.250

7.5E-2

 

-1.1

7.0

2:1

0.0301

0.391

7.7E-2

7.7E-2

-1.1

7.0

 

0.0304

0.397

7.7E-2

 

-1.1

7.0

Mean

7.8E-2

 

-1.1

 

Standard deviation

2.2E-3

 

 

 

Table: Shake-flask results (based on the response of the anion)

Ratio
n-octanol : water [v:v]

Analyzed concentration

Pow

log Pow

pH

n-octanol
[g/L]

Buffer pH 7
[g/L]

individual

mean

1:1

<0.00050

0.336

<1.5E-3

<1.5E-3

<-2.8

7.0

 

<0.00050

0.324

<1.5E-3

 

<-2.8

7.0

1:2

<0.00050

0.264

<1.9E-3

<1.6E-3

<-2.7

7.0

 

<0.00050

0.370

<1.3E-3

 

<-2.9

7.0

2:1

<0.00050

0.567

<8.8E-4

<8.3E-4

<-3.1

6.9

 

<0.00050

0.646

<7.7E-4

 

<-3.1

6.9

Mean

<1.3E-3

 

<-2.9

 

Standard deviation

<4.2E-4

 

 

 

 

 

Applicant's summary and conclusion

Conclusions:
Based on the anion, the log Pow of the substance at pH 7 and 20°C was determined to be <-2.9.
Based on the cation, the log Pow of the substance at pH 7 and 20°C was determined to be -1.1.
Executive summary:

The log Pow of the substance was determined using the shake-flask method in a GLP study according to EC A.8, OECD 107 and OPPTS 830.7550. The shake-flask method was performed at pH 7. At pH 7 the substance is in its dissociated form (anion and cation). Quantitative analysis was performed by LC-MS for the cation and by IC with conductivity detection for the anion.

Based on the anion, the partition coefficient Pow at 20°C and pH 7 was determined to be <1.3E-3 (standard deviation of 4.2E-4). Log Pow: <-2.9.

Based on the cation, the partition coefficient Pow at 20°C and pH 7 was determined to be 7.8E-2 (standard deviation of 2.2E-3). Log Pow: -1.1