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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:
2012-12-07 to 2013-02-04
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2013
Report date:
2013

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
no
GLP compliance:
no
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
2-[[(4-methoxyphenyl)methylhydrazono]methyl]-1,3,3-trimethyl-3H-indolium methyl sulphate
EC Number:
258-946-7
EC Name:
2-[[(4-methoxyphenyl)methylhydrazono]methyl]-1,3,3-trimethyl-3H-indolium methyl sulphate
Cas Number:
54060-92-3
Molecular formula:
C20H24N3O.CH3O4S C21H27N3O5S
IUPAC Name:
2-{[2-(4-methoxyphenyl)-2-methylhydrazin-1-ylidene]methyl}-1,3,3-trimethyl-3H-indol-1-ium methyl sulfate
Test material form:
solid

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
-1.1
Temp.:
23 °C
Remarks on result:
other: pH not determined
Details on results:
The partition coefficient n-octanol/water of the test item was determined according to the “shake flask method” (OECD 107).

Any other information on results incl. tables

Results:

Water solubility:

The water solubility of the test item was determined to be 8.8 g/L

n-Octanol solubility:

Table 1: Solubility in octanol: preliminary results
 
Amount of the test item (g) Total volume (mL) Stirring time (min) Appearance of mixture
0.081 2 30 undissolved
10 30 undissolved
100 30 dissolved

The solubility of the test item in n-octanol is between 0.81 g/L and 8.1 g/L.

Skake Flask method:

Table 2: Concentration in the aqueous and n-octanol phases in the flasks
 
Experiment 1A 1B 2A 2B 3A 3B
Volume of the test substance solution (mL) 10 10 10 10 10 10
Volume of n-octanol (mL) 0 0 0 0 0 0
Volume of distilled water (mL) 20 20 20 20 20 20
Total volume of the aqueous phase (mL) 20 20 20 20 20 20
Total volume of the n-octanol phase (mL) 10 10 10 10 10 10
Concentration found in n-octanol phase (mg/L) 20 19.2 16.4 17.5 16.2 17.6
Concentration found in aqueous phase (mg/L) 208.3 209.8 198.4 217.5 199.9 210.6
Mass balance (%) 85.9 86.4 84.6 92.5 91.4 96.8
pH aqueous phase (23 °C) 5.3 5.5 5.2 5.4 5.3 5.2

The given values of the concentrations in the aqueous and the n-octanol phases are mean values of two measurements. The following partition coefficients are calculated from the measured and unrounded concentration.

Table 3: Partition coefficients
Experiment Pow log Pow Average log Pow
1A 0.096 -1.02 -1.03
1B 0.092 -1.04
2A 0.083 -1.08 -1.09
2B 0.08 -1.1
3A 0.081 -1.09 -1.08
3B 0.084 -1.08
Mean value (experiment 1A to 3B) -1.07
Standard deviation 0.03

Applicant's summary and conclusion

Conclusions:
A study was performed according to EU method A.8 and OECD guideline 107.The test item has a log Pow of -1.1.
Executive summary:

The partition coefficient n-octanol / water of the test item was determined with the “shake flask method” according to EU method A.8 and OECD guideline 107. The shake flask method in combination with HPLC detection revealed a log Pow = -1.1.