1,3,3-trimethyl-2-[[methyl(p-tolyl)hydrazono]methyl]-3H-indolium methyl sulphate

Partition coefficient

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 guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Deviations:

no

Test guideline 2

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

Test material information

Constituent 1

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.