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Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
02 June 2015-18 August 2015
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: GLP-compliant study in accordance with EC A.8 and OECD 107.

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2015
Report date:
2015

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Version / remarks:
(2008)
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:
shake-flask method to: flask method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
(2S)-2-(1,3-DIOXO-2,3-DIHYDRO-1H-ISOINDOL-2-YL)PENTANEDIOIC ACID
EC Number:
608-945-6
Cas Number:
340-90-9
Molecular formula:
C13H11NO6
IUPAC Name:
(2S)-2-(1,3-DIOXO-2,3-DIHYDRO-1H-ISOINDOL-2-YL)PENTANEDIOIC ACID
Test material form:
solid: particulate/powder
Remarks:
migrated information: powder
Details on test material:
- Name (as cited in study report): Phthalyl-L-Glu
- Appearance: white powder
- Storage conditions: room temperature

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficientopen allclose all
Type:
Pow
Partition coefficient:
7.1
Temp.:
20 °C
pH:
1
Remarks on result:
other: Mean value (n=6). Standard deviation: 0.43
Type:
log Pow
Partition coefficient:
0.9
Temp.:
20 °C
pH:
1
Type:
Pow
Partition coefficient:
0
Temp.:
20 °C
pH:
7
Remarks on result:
other: Mean value (n=6). Standard deviation: 0.000018.
Type:
log Pow
Partition coefficient:
-4.2
Temp.:
20 °C
pH:
7
Details on results:

SHAKE FLASK AT PH 1
- The analysed concentration of the stock solution was 4.78 mg/mL.
- The nominal quantity in each test sample was 9.6 mg.
- The quantity analysed in each test sample ranged from 9.52 mg to 9.92 mg.
- The recovery ranged from 100% to104%.
- The log Pow values were within the criterion range of ± 0.3 log units.
- No test substance was detected in the pretreated phases from the blank test sample.

SHAKE FLASK AT PH 7
- The analysed concentration of the stock solution was 4.89 mg/mL.
- The nominal quantity in each test sample was 9.8 mg.
- The quantity analysed in each test sample ranged from 9.92 mg to 10.5 mg.
- The recovery ranged from 101% to107%.
- The log Pow values were within the criterion range of ± 0.3 log units.
- No test substance was detected in the pretreated phases from the blank test sample.

Any other information on results incl. tables

Table: Shake-flask at pH 1

 

Ratio
n-octanol : water
[v:v]

Analysed concentration

Pow

log Pow

pH

n-octanol
[gL]

water
[g/L]

individual

mean

 

 

 

 

 

 

 

1:1

1.42

0.187

7.6

7.6

0.9

1.2

 

1.45

0.190

7.7

 

0.9

1.1

 

 

 

 

 

 

 

1:2

1.86

0.272

6.8

6.8

0.8

1.1

 

1.84

0.271

6.8

 

0.8

1.1

 

 

 

 

 

 

 

2:1

1.16

0.162

7.2

6.9

0.9

1.1

 

1.13

0.169

6.7

 

0.8

1.1

 

 

 

 

 

 

 

 

Table: Shake-flask at pH 7

 

Ratio
n-octanol : water
[v:v]

Analysed concentration

Pow

log Pow

pH

n-octanol
[g/L]

water
[g/L]

individual

mean

 

 

 

 

 

 

 

1:1

1.21 E-04

1.67

7.3E-05

7.5 E-05

-4.1

6.9

 

1.29 E-04

1.66

7.8E-05

 

-4.1

6.9

 

 

 

 

 

 

 

1:2

1.01 E-04

1.29

7.8E-05

7.6 E-05

-4.1

7.0

 

9.68 E-05

1.31

7.4E-05

 

-4.1

7.0

 

 

 

 

 

 

 

2:1

7.76E-05

2.48

3.1E-05

4.4 E-05

-4.5

6.8

 

1.44 E-04

2.52

5.7E-05

 

-4.2

6.8

 

 

 

 

 

 

 

 

Applicant's summary and conclusion

Conclusions:
Using the shake-flask method in accordance with EC A.8, OECD 107 and EPA OPPTS 830.7550 and in compliance with GLP, the log Pow of Phthalyl-L-Glu at 20°C and pH 1 has been determined as 0.9. The log Pow of Phthalyl-L-Glu at 20°C and pH 7 has been determined as -4.2.