4-[(1-amino-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthryl)oxy]-N-(3-ethoxypropyl)benzenesulphonamide

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

02 November 2015 - 25 November 2015

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:

no

Qualifier:

according to guideline

Guideline:

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

shake-flask method to: flask method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

SOURCE OF TEST MATERIAL
- Test material identified as: FAT 40444/B TE
- Source and lot No.of test material: Lot: PCR92X140707

OTHER SPECIFICS:
- Appearance: Red powder

Analytical method:

photometric method

Type:

Pow

Partition coefficient:

84.59

Temp.:

20 °C

Remarks on result:

other: pH was not specified

Key result

Type:

log Pow

Partition coefficient:

1.88

Temp.:

20 °C

Remarks on result:

other: pH was not specified

Individual Results:

Preliminary Visual Estimation of the n-octanol solubility:

An amount 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 0.5 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. Based on the preliminary test results, octanol solubility (cs octanol) was calculated to be 0.5 g/L and the water solubility (cs water) was calculated as 8.1 mg/L. Hence, the partition coefficient was calculated as log POW 1.8.

 

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

Average of 3 experiments: 0.71 g/L.

The recovery range from 97.8 % to 102.2 % indicates a sufficient accuracy of the analytical method.

 

Shake Flask Method:

A stock solution of the test item was prepared in n-octanol (pre-saturated with water): 10.0 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 (520 nm) at 20 °C in each phase.

 

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

Solubility of the test item –experiments A to D

Experiment	A	B	C	D (blank)
Amount of test item (mg)	1000	1000	1000	-
Stirring time at 30 °C (h)	24	48	72	72
Measured concentration (mg/l)	7.8	6.3	7.1	-
Dilution	0.1 ml/10ml	0.1 ml/10ml	0.1 ml/10ml	-
n-Octanol solubility (g/l)	0.78	0.63	0.71	-

 

Average experiments A to C: 0.71 g/l

Determination of Log P_ow

Experiment Ratio octanol / water	A Ratio 1:1	B Ratio 2:1	C Ratio 1:2
Stock solution in mg/ml	0.10	0.10	0.10
Stock solution (octanol) in ml	4	8	4
Water (octanol-sat.) volume in ml	4	4	8
Dilution (octanol phase)	0.5/10	0.5/10	0.5/10
Dilution (water phase)	1	1	1
Measured concentration n-octanol phase (mg/l)	4.6	4.7	4.8
Measured concentration water phase (mg/l)	1.1	2.5	0.7
n-Octanol solubility (g/l)	0.0929	0.0946	0.0964
Water solubility (g/l)	0.0011	0.0025	0.0007
POW	86.42	37.86	129.49
Log POW	1.94	1.58	2.11

 

Conclusions:

The n-octanol / water partition coefficient (log Pow) of FAT 40444/B at 20 °C was determined to be 1.88.

Executive summary:

The partition coefficient of FAT 40444/B was determined in a study conducted according to OECD Guideline 107, OECD Guideline 117 and EU Method A.8. The partition coefficient was estimated from the saturation concentrations in n-octanol and water.

According to this preliminary test the solubility of the test item in n-octanol is about 0.5 g/L (without correction of the purity).

Based on the findings of the main study, the n-octanol / water partition coefficient (log Pow) of the test item at 20 °C was determined to be 1.88 and Pow was 84.59.

Description of key information

The partition coefficient of FAT 40444/B was determined in a study conducted according to OECD Guideline 107, OECD Guideline 117 and EU Method A.8. The partition coefficient was estimated from the saturation concentrations in n-octanol and water. According to this preliminary test the solubility of the test item in n-octanol is about 0.5 g/L (without correction of the purity). Based on the findings of the main study, the n-octanol / water partition coefficient (log Pow) of the test item at 20 °C was determined to be 1.88 and Pow was 84.59.

Key value for chemical safety assessment

Log Kow (Log Pow):

1.88

at the temperature of:

20 °C