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Physical & Chemical properties

Partition coefficient

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Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
25 March 2020 - 14 May 2020
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:
2020
Report date:
2020

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:
2-(2-aminoethylamino)ethanol
EC Number:
203-867-5
EC Name:
2-(2-aminoethylamino)ethanol
Cas Number:
111-41-1
Molecular formula:
C4H12N2O
IUPAC Name:
2-[(2-aminoethyl)amino]ethanol
Test material form:
liquid: viscous
Details on test material:
Physical Description: Colourless viscous liquid

Purity/Composition correction factor: No correction factor require

Storage Conditions: At room temperature protected from light container flushed with nitrogen

Test item handling: Use amber glassware or wrap container in aluminum foil

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficientopen allclose all
Key result
Type:
log Pow
Partition coefficient:
-2.2
Temp.:
20 °C
pH:
7
Key result
Type:
Pow
Partition coefficient:
0.006
Temp.:
20 °C
pH:
7
Key result
Type:
log Pow
Partition coefficient:
-1.6
Temp.:
20 °C
pH:
11
Key result
Type:
Pow
Partition coefficient:
0.025
Temp.:
20 °C
pH:
11
Details on results:
pH 7
- Concentration analysed in the stock solution was 2.29 g/L.
- Nominal quantity of the substance in each test sample: 4.57 mg.
- Recovery (range) for the test samples: 107% - 114%.
- The log Pow values were within the criterion range of ± 0.3 log units (see table below)

pH 11
- Concentration analysed in the stock solution was 2.27 g/L.
- Nominal quantity of the substance in each test sample: 4.53 mg.
- Recovery (range) for the test samples: 100% - 108%.
- 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: pH 7

Ratio

n-octanol : buffer pH 7

[v:v]

Analyzed concentration

Pow

log Pow

pH

 

n-octanol

[g/L]

buffer pH 7

[g/L]

Individual

Mean

1 : 1

 

1 : 2

 

2 : 1

0.00479

0.00471

0.00099*

0.00099*

0.0128

0.0135

0.867

0.819

0.624

0.639

1.21

1.19

5.5E-3

5.7E-3

1.6E-3

1.6E-3

1.1E-2

1.1E-2

6.1E-3

 

7.1

7.1

7.1

7.1

7.1

7.1

Mean

Standard deviation

6.1E-3

4.2E-3

 

-2.2

 

*Estimated value calculated by extrapolation of the calibration curve

Table: Shake-flask results: pH11

Ratio

n-octanol : buffer pH 11

[v:v]

Analyzed concentration

Pow

log Pow

pH

 

n-octanol

[g/L]

buffer pH 11

[g/L]

Individual

Mean

1 : 1

 

1 : 2

 

2 : 1

0.0183

0.0182

0.0139

0.0143

0.0320

0.0304

0.737

0.796

0.589

0.591

1.08

1.11

2.5E-2

2.3E-2

2.4E-2

2.4E-2

3.0E-2

2.7E-2

2.5E-2

-1.6

-1.6

-1.6

-1.6

-1.6

-1.6

11.1

11.1

11.1

11.1

11.1

11.1

Mean

Standard deviation

2.5E-2

2.6E-3

 

-1.6

 

 

 

Applicant's summary and conclusion

Conclusions:
The log Pow of the substance at 20°C and pH 7 was determined to be -2.2.

The log Pow of the substance at 20°C and pH 11 was determined to be -1.6.
Executive summary:

The shake-flask method according to EC A.8, OECD 107 and OPPTS 830.7550 was performed (GLP-study) for the determination of the partition coefficient n-octanol/water. Quantitative analysis was performed by UPLC. The partition coefficient was determined at 20°C and pH 7 obtaining a Pow of 6.1E-3 and log Pow of -2.2, and at pH 11 obtaining a Pow of 2.5E-2 and log Pow of -1.6.

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