Sodium 2(or 5)-[[1-amino-4-[[3-[[(chloroacetyl)amino]methyl]-2,4,6-trimethylphenyl]amino]-9,10-dihydro-9,10-dioxo-2-anthryl]oxy]-5(or 2)-(tert-butyl)benzenesulphonate

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2014

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

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

Deviations:

not specified

Qualifier:

according to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Deviations:

not specified

GLP compliance:

no

Type of method:

other: Shake flask and HPLC method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: AT-29381400

Analytical method:

other: UV/VIS method

Type:

Pow

Partition coefficient:

1.39

Temp.:

20 °C

Remarks on result:

other: pH not specified

Type:

log Pow

Partition coefficient:

0.144

Temp.:

20 °C

Remarks on result:

other: pH not specified

Details on results:

Individual Results:
Preliminary Visual Estimation of the n-octanol solubility: Different amounts of the test item were stirred with different amounts of n-octanol at room temperature and visually checked for any undissolved particles. According to this preliminary test the solubility of the test item in n-octanol is about 10 g/l (without correction of the purity).

Calculation of the partition coefficient log Pow from the preliminary tests:
The partition coefficient Pow may be estimated from the saturation concentrations in n-octanol and water by the following equation:
Pow = cs octanol /cs water
s= saturation
With the data obtained from the experiments in chapter 3.5.1 (cs = 10 g/l) and in the preliminary test (water solubility: cs = 1.02 g/l) the partition coefficient was calculated as log Pow 1.0.

Determination of the solubility in the n-Octanol phase: Flask Method:

The values of the measured concentrations of the test item in n-octanol is 26.7 g/l.

With the data obtained from the experiments in chapter 3.5.3 (cs = 26.7 g/l) and in the preliminary test (water solubility: cs = 1.02 g/l) the partition coefficient was calculated as log Pow 1.41.

The recovery of 101.1 % indicates a sufficient accuracy of the analytical method.

Shake Flask method:

A stock solution of the test item was prepared in water: 15.3 mg/100 ml.

Three different experiments (double determination) was started with following ratios of octanol/water: A (1:1); B (1:2); C (2:1)!

After phase separation by centrifugation, the total concentration of the test substance was determined by VIS-spectroscopy (597 nm) at 20 °C in each phase.

Conclusions:

The partition coefficent n-octanol/water of the FAT 20200/C at 20 °C was determined to:
Pow = 1.39
Log Pow = 0.144

Executive summary:

Determination of the partition coefficient n-octanol / water of the FAT 20200/C was carried out according to OECD 107 and OECD 117 guidelines. The partition coefficient P ow estimated from the saturation concentrations in n-octanol and water by the following equation:

P ow = cs^octanol/cs^water

s= saturation

While determination of the solubility in the n-Octanol phase was carried out as per Flask method. A stock solution of the test item was prepared in water: 15,3 mg/100 ml. Three different experiments (double determination) was started with following ratios of octanol/water: A (1:1); B (1:2); C (2:1). After phase separation by centrifugation, the total concentration of the test substance was determined by VIS-spectroscopy (597 nm) at 20 °C in each phase.

Based on the study results, the partition coefficent n-octanol/water of the FAT 20200/C at 20 °C, POW was 1.39 and Log POW was 0.144

Description of key information

Determination of the partition coefficient n-octanol / water of the FAT 20200/C was carried out according to OECD 107 and OECD 117 guidelines.The partition coefficient P ow estimated from the saturation concentrations in n-octanol and water by the following equation:

P ow = cs^octanol/cs^water

s= saturation

While determination of the solubility in the n-Octanol phase was carried out as per Flask method. A stock solution of the test item was prepared in water: 15.3 mg/100 ml. Three different experiments (double determination) was started with following ratios of octanol/water: A (1:1); B (1:2); C (2:1). After phase separation by centrifugation, the total concentration of the test substance was determined by VIS-spectroscopy (597 nm) at 20 °C in each phase. Based on the study results, the partition coefficent n-octanol/water of the FAT 20200/C at 20 °C, POW was 1.39 and Log POW was 0.144

Key value for chemical safety assessment

Log Kow (Log Pow):

0.144

at the temperature of:

20 °C