Reaction mass of 5-[[4-[benzylmethylamino]phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium methyl sulphate and 3-[[4-[benzylmethylamino]phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium methyl sulphate

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

07 November, 2016 to 11 November, 2016

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Justification for type of information:

None

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 - Shake Flask Method)

Deviations:

no

GLP compliance:

no

Type of method:

flask method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

Identification: FAT 31016/T TE
Lot: AT-0042774700
Appearance: Dark red liquid

Analytical method:

photometric method

Key result

Type:

Pow

Partition coefficient:

0.01

Temp.:

20 °C

Remarks on result:

other: pH not reported

Key result

Type:

log Pow

Partition coefficient:

-1.86

Temp.:

20 °C

Remarks on result:

other: pH not reported

Determination of the partition coefficient

Experiment	Measurement 1	Measurement 2	Measurement 3
Ratio water / octanol	Ratio 1:1	Ratio 2:1	Ratio 1:2
Stock solution in mg/ml	0.271	0.271	0.271
Stock solution (water) in ml	4	8	4
Octanol (water-sat.) in ml	4	4	8
Dilution (water phase)	0.1ml/10ml	0.1ml/10ml	0.1ml/10ml
Dilution (octanol phase)	-	-	-
Measured concentration water phase (mg/l)	2.7	2.9	2.7
Measured concentration n-octanol phase (mg/l)	3.5	4.3	3.7
Water solubility (g/l)	0.266	0.290	0.266
n-octanol solubility (g/l)	0.0035	0.0043	0.0037
POW	0.013	0.015	0.014
Log POW	-1.88	-1.83	-1.86

Conclusions:

The partition coefficent n-octanol / water of the test substance at 20 °C was determined to be -1.86 (log Pow).

Executive summary:

n-Octanol / water partition coefficient of the test substance was determined in a study conducted according to OECD Guideline 107 and EU Method A.8. Due to the fact that the sample is dissolved in water, the n-octanol / water partition coefficient has to be estimated by using the shake flask method. A stock solution of the test substance was prepared in water pre-saturated with n-octanol (27.1 mg / 100 ml). Three different experiments (double determination) were started with following ratios of octanol / water: A (1:1); B (2:1); C (1:2). After intensely shaking and subsequent phase separation by centrifugation, the total concentration of the test substance was determined by UV/VIS-spectroscopy at 20 °C in each phase. The test substance solubility in water and n-octanol obtained, was then used to calculate the n-octanol / water partition coefficient. Based on the findings of the study, the partition coefficent n-octanol / water of the test substance at 20 °C was determined to be -1.86 (log Pow).

Description of key information

The partition coefficient n-octanol / water of the substance at 20 °C was determined to be -1.86 (log Pow).

Key value for chemical safety assessment

Log Kow (Log Pow):

-1.86

at the temperature of:

20 °C

Additional information

n-Octanol / water partition coefficient of the test substance was determined in a study conducted according to OECD Guideline 107 and EU Method A.8. Due to the fact that the sample is dissolved in water, the n-octanol / water partition coefficient has to be estimated by using the shake flask method. A stock solution of the test substance was prepared in water pre-saturated with n-octanol (27.1 mg / 100 ml). Three different experiments (double determination) were started with following ratios of octanol / water: A (1:1); B (2:1); C (1:2). After intensely shaking and subsequent phase separation by centrifugation, the total concentration of the test substance was determined by UV/VIS-spectroscopy at 20 °C in each phase. The test substance solubility in water and n-octanol obtained, was then used to calculate the n-octanol / water partition coefficient. Based on the findings of the study, the partition coefficient n-octanol / water of the test substance at 20 °C was determined to be -1.86 (log Pow).