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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:
This study was conducted between 09 April 2016 and 16 December 2016
Reliability:
1 (reliable without restriction)
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Version / remarks:
30 May 2008
Deviations:
no
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), 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
Analytical method:
high-performance liquid chromatography
Key result
Type:
Pow
Partition coefficient:
ca. 0.492
Temp.:
23.3 °C
pH:
ca. 11
Key result
Type:
log Pow
Partition coefficient:
ca. -0.337
Temp.:
23.3 °C
pH:
ca. 11

The analyzed concentration (mg/L) and test item weight (mg) of the respective phases are shown in the following table:

 Flask  Total Weight (mg)*  Organic Phase     Aqueous Phase        % Recovery
     Analyzed Concentration (mg/L)  Weight (mg)†  Analyzed Concentration (mg/L)  Weight (mg)†  pH  
 1  150  923  92.3  1.18 x 103  58.8  10.9  101
 2  180  7850  90.0  1.58 x 103  94.8  11.0  102

3        

 135

 419

 37.7

 1.05 x 103

 94.4

 11.0

 97.7

 4

 128

 613

 52.1

 896

 76.2

 11.0

 100

 5

 90.2

 190

 11.4

 621

 74.5

 11.0

 95.3
 6  97.7  192  12.5  635  82.6  11.0  97.3

* From analysis of the stock solution

† From analysis of the respective phase

pH of n-octanol saturated water       :       10.9

Temperature                            :       23.3 ± 1.0 °C

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

 Flask  Organic/Aqueous Volume Ratio  Partition Coefficient  Log10 Pow

 Mean Partition Coefficient
 1  2:1  0.785  -0.105  0.630
 2  2:1

 0.475

  -0.323  0.630
 3  1:1  0.399  -0.323  0.542
 4  1:1  0.684  -0.165  0.542
 5  1:2  0.306  -0.514  0.305
 6  1:2  0.303  -0.519  0.305

Mean Pow  : 0.492       log10 Pow : -0.337       Pow standard deviation : 0.201

Conclusions:
The partition coefficient of the test item has been determined to be 0.492 at 23.3 ± 1.0 °C, log10 Pow -0.337, at pH 11.
The corrected partition coefficient (Dow) of the test item was calculated to be less than 1.38 x 10-3, log10 Dow less than -2.86, at pH 7.
Executive summary:

The general physico-chemical properties of 3-[[3-(Dimethylamino)propyl]amino]propanenitrile (TK2710) have been determined.

Partition Coefficient (n-Octanol/Water). 0.492 at 23.3 ± 1.0 °C, log10 Pow -0.337, at pH 11, 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.

The corrected partition coefficient (Dow) of the test item was calculated to be less than 1.38 x 10-3, log10 Dow less than -2.86, at pH 7.

Description of key information

The partition coefficient (n-Octanol/Water) was determined to be -0.47 according to OECD test guideline 107, applying to the flask shake method.

Key value for chemical safety assessment

Log Kow (Log Pow):
-0.337
at the temperature of:
23.3 °C

Additional information