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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2012-04-13 - 2012-05-02.
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
other: Commission Regulation (EC) No 440/2008 of 30 May 2008, Part A: Methods for the determination of physico-chemical properties.
Version / remarks:
30 May 2008
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Version / remarks:
27 July 1995
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
flask method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Batch n°: PFW090017
- Date CoA: 27.10.2011
- Water content: 0.12%
- Test Substance Name Jeffamine EDR-176
- Chemical Name 3,3-etheylenedioxybis(propylamine)
- CAS number 2997-01-5
- Batch Number PFW090017
- Description Colourless liquid
- Molecular Formula C8H20N2O2
- Molecular Weight 176 g.mol-1
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
-1.24
Temp.:
21.6 °C
pH:
11.6
Key result
Type:
Pow
Partition coefficient:
0.057
Temp.:
21.6 °C
pH:
11.6
Details on results:
Preliminary estimate: The Log10 Pow was calculated to be: -1.18

The partition coefficient of the test item has been determined to be 5.73 x 10-2 at 21.6 ± 1.0 °C, log10 Pow -1.24 at pH 11.6.

Results definitive test:

The mean peak areas obtained from duplicate injections of the standard, stock and sample solutions are shown in the following two tables:

Organic Phase:

 Solution * Mean Peak Area 
 Standard 10.5 mg/L  3.28 x 10E7
 Standard 11.2 mg/L  3.68 x 10E7
 Organic phase matrix blank  none detected
 Sample 1   5.21 x 10E7
 Sample 2   5.02 x 10E7
 Sample 3   4.69 x 10E7
 Sample 4   4.71 x 10E7
 Sample 5   4.31 x 10E7
 Sample 6   4.37 x 10E7

* Sample number refers to which test the sample was taken from as referenced in Table 3.1 (please refer to " Any other information on materials and methods incl. tables").

Aqueous Phase:

 Solution * Mean Peak Area 
 Standard 10.5 mg/L  2.63 x 10E7
 Standard 11.2 mg/L  2.88 x 10E7
 Organic phase matrix blank  none detected
 Sample 1   3.21 x 10E7
 Sample 2   3.28 x 10E7
 Sample 3   3.43 x 10E7
 Sample 4   3.43 x 10E7
 Sample 5   3.16 x 10E7
 Sample 6   3.09 x 10E7
 Stock solution A   3.93 x 10E7
 Stock solution B   3.82 x 10E7

The total weights (mg) and analyzed concentration (mg/L) of the respective phases are shown in the following table:

    Organic phase     Aqueous Phase         
  Sample Number * Total weight (mg) #

Total weight (mg)##

 Analyzed concentration (mg/L)

 Weight (mg)**

  Analyzed concentration (mg/L)

  Weight (mg)**

 pH

 % Recovery #

% Recovery # 

 

 1

 134

 89.7

 81.1

3.57 

 1.26 x 10E3

 111

 11.57

 85.6

 128

 

 2

 134

 89.7

 78.1

3.44 

 1.29 x 10E3

 113

11.64 

 87.2

 130

 

 3

 114

 76.4

 73.1

5.48 

 1.35 x 10E3

 101

 11.65

 93.3

 139

 

 4

 114

 76.4

 73.4

5.51 

 1.35 x 10E3

 101

 11.65

 93.4

 140

 

 5

 91.4

 61.1

 67.1

8.05 

 1.24 x 10E3

 74.5

 11.64

 90.4

 135

 

 6

 91.4

 61.1

 68.1

8.17 

 1.22 x 10E3

 72.9

 11.64

 88.7

 133

 

pH of n-octanol saturated water: 11.49

pH of stock solution: 11.57

Temperature: 21.6± 1°C

*Sample number refers to which test the sample was taken from as referenced in Table 3.1

# From analyzed concentration ofthe stock solution

## From theoretical concentration of the stock solution

**From analysis ofthe respective phase

The partition coefficient determined for each sample is shown in the following table:

 Sample Number *

Organic/Aqueous

Volume ration 

 Partition coefficient   Log 10 Pow  Mean partition coefficient
 1  1:2   6.42 x 10E-2  -1.19   6.24 x 10E-2
 2  1:2   6.06 x 10E-2  -1.22   6.24 x 10E-2
 3  1:1   5.42 x 10E-2  -1.27   5.43 x 10E-2
 4  1:1   5.44 x 10E-2  -1.26   5.43 x 10E-2
 5  2:1   5.40 x 10E-2  -1.27   5.50 x 10E-2
 6  2:1   5.61 x 10E-2  -1.25   5.50 x 10E-2

- Mean Pow: 5.73 x 10E -2

- Log10 Pow: -1.24

- Pow standard deviation: 4.23 x10E-3

VALIDATION:

The linearity of the detector response with respect to concentration was assessed over the nominal concentration range of 5.23 to 41.8 mglL for organic and aqueous treatment methods.

These were satisfactory with correlation coefficients of 0.997 and 0.993 being obtained respectively.

Conclusions:
The partition coefficient of the test item has been determined to be 5.73 x 10-2 at 21.6 ± 1.0 °C, log10 Pow -1.24 at pH 11.6.
Executive summary:

The partition coefficient of the test item has been determined to be 5.73 x 10 E -2 at 21.6 ± 1.0 °C, Log10 Pow -1.24 at pH 11.6, using the shake-flask method, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 107 of the OECD Guidelines for Testing of Chemicals, 27 July 1995.

Description of key information

The partition coefficient of the test item has been determined to be 5.73 x 10 E -2 at 21.6 ± 1.0 °C, Log10 Pow -1.24 at pH 11.6, using the shake-flask method, designed to be compatible with Method A8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 107 of the OECD Guidelines for Testing of Chemicals, 27 July 1995.

Key value for chemical safety assessment

Log Kow (Log Pow):
-1.24
at the temperature of:
21.6 °C

Additional information