N-{[Benzyl(ethyl)amino]-[(chloro-cyano-nitrophenyl)substituted]phenyl}acetamide

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2017

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:

EU Method A.8 (Partition Coefficient - Shake Flask Method)

Deviations:

no

GLP compliance:

no

Type of method:

flask method

Partition coefficient type:

octanol-water

Analytical method:

photometric method

Type:

log Pow

Partition coefficient:

3.63

Temp.:

20 °C

Remarks on result:

other: pH not specified

Type:

Pow

Partition coefficient:

4 312.5

Temp.:

20 °C

Remarks on result:

other: pH not specified

Preliminary Visual Estimation of the n-Octanol solubility:

60 mg of the test item were stirred with different amounts of n-octanol at room temperature and visually checked for any undissolved particles.

Amount of test item in mg	Added volume in mL	Total volume in mL	Stirring time	Appearance of mixture
60	10	10	60 min	undissolved
	10	20	60 min	dissolved

According to this preliminary test the solubility of the test item in n-octanol may be up to 6 g/L (without correction for the purity).

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)	500	500	500	--
Stirring time at 30 °C (h)	24	48	72	72
Measured concentration (mg/L)	3.2	3.4	3.7	--
Dilution	0.025mL/10mL	0.025mL/10mL	0.025mL/10mL	--
n-Octanol solubility (g/L)	1.29	1.36	1.49	--

 

Average experiments A to C: 1.38g/L

Concentrations of the standards for recheck:

Standard	Measured concentration (mg/L)	% Recovery
Standard 3 (c=0.7 mg/L)	0.7	100
Standard 5 (c=3.4 mg/L)	3.3	97.1
Standard 6 (c=6.9 mg/L)	6.8	98.6

Calculation of the partition coefficient log Pow from the individual solubilities

By means of the flask method, the saturation concentration of the test item in n-octanol was determined to: c_s^octanol = 1.38 g/L

By means of the flask method, the saturation concentration of the test item in water was determined to: c_s^water = 0.00032 g/L

Pow=cs^Octanol /cs^water	Pow	log  Pow
1.38 g/L / 0.00032 g/L	4312.5	3.63

Conclusions:

The partition coefficient (Pow) and log Pow of test item, FAT 41047/A TE at 20 °C were found to be 4312.5 and 3.63 respectively.

Executive summary:

The purpose of the study was determination of the partition coefficient n-octanol / water of the test item FAT 41047/A according to the European Commission Regulation (EC) No.440/2008, Part A: methods of determination of physico–chemical properties. A.8. partition coefficient n-octanol / water and OECD test guidelines OECD 107 and OECD 117, partition coefficient n-octanol/water.

 

In preliminary test, the solubility of test item in n-octanol was estimated to be upto 6 g/L (without correction for the purity). Using this with the water solubility of 0.32 mg/L, the preliminary estimated log Pow was above 4 and therefore out of the applicable range between -2 and 4, the partition coefficient n-octanol/water is estimated from the individual solubilities of the test item in water and n-octanol.

By means of the flask method, the saturation concentration of the test item in n-octanol and water were determined to be: 1.38 g/L and 0.00032 g/L respectively. Hence, the partition coefficient (Pow) and log Pow of test item, FAT 41047/A TE at 20 °C were found to be 4312.5 and 3.63 respectively.

Description of key information

The partition coefficient (Pow) and log Pow of test item, FAT 41047/A TE at 20 °C were found to be 4312.5 and 3.63 respectively.

Key value for chemical safety assessment

Log Kow (Log Pow):

3.63

at the temperature of:

20 °C

Additional information

The purpose of the study was determination of the partition coefficient n-octanol / water of the test item FAT 41047/A according to the European Commission Regulation (EC) No.440/2008, Part A: methods of determination of physico–chemical properties. A.8. partition coefficient n-octanol / water and OECD test guidelines OECD 107 and OECD 117, partition coefficient n-octanol/water.

 

In preliminary test, the solubility of test item in n-octanol was estimated to be upto 6 g/L (without correction for the purity). Using this with the water solubility of 0.32 mg/L, the preliminary estimated log Pow was above 4 and therefore out of the applicable range between -2 and 4, the partition coefficient n-octanol/water is estimated from the individual solubilities of the test item in water and n-octanol.

By means of the flask method, the saturation concentration of the test item in n-octanol and water were determined to be: 1.38 g/L and 0.00032 g/L respectively. Hence, the partition coefficient (Pow) and log Pow of test item, FAT 41047/A TE at 20 °C were found to be 4312.5 and 3.63 respectively.