Acylation product between cocoyl chloride and aminoacids

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

key study

Study period:

2010-03-22 to 2010-04-23

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: OECD guideline, GLP study

Qualifier:

according to guideline

Guideline:

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

Deviations:

yes

Remarks:

Test item dissolved in water saturated in n-octanol and the determined values of the partition coefficient (expressed as a logaithm) fall within a range of 0.6 log units

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

yes

Remarks:

Test item dissolved in water saturated in n-octanol and the determined values of the partition coefficient (expressed as a logaithm) fall within a range of 0.6 log units

GLP compliance:

yes (incl. QA statement)

Type of method:

shake-flask method to: flask method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Type:

log Pow

Partition coefficient:

ca. -0.69

Temp.:

20.2 °C

pH:

5.9

Details on results:

The average n-octanol/water partition coefficient of the test item at 20.2°C and at pH5.9 is Pow= 2.38E-01
The standard deviation of all tabulated individual determination is : +/- 1.39E-01
The non-repeatability of the different partition coefficient is due to the presence of a third phase ( localized between the aqueous phase and the octanol phase). Indeed, the test item is surface-acting and so it was complicated to analyze it properly.

Results

1 - Preliminary estimation of partition coefficient

Test temperature : 19.1°C
Date : 22.03.2009  Solvent used : octanol

Amount test item weighed (g)	0.10
Volume of water added (ml)	0.1	0.5	1	2	10	20	50	70	100
Solubility (yes/no)	no	no	no	no	no	no	no	no	no

This preliminary test indicates that the test item is poorly soluble in octanol.

	Octanol	Water (pH 6.2)
Reference	Preliminary test	A9249 01*
Solubility of the test item (g/L)	< 1g/L	395 g/L*

*Solubility in water determined under ANADIAG study N°A9249.

Coefficient partition estimated:

P_estimated= solubility in octanol / solubility in aqueous phase = 1 / 395 = 0.003

Log(P_estimated)= -2.6
Preparation of buffer: H2O milli Q

 

2 - Test conditions

Test temperature : 20.2 °C
Aqueous phase : water purified by ultrafiltration (Milli-Q plus, Millipore) , pH=6.2
Test item introduced weight: 1.50135 g
Volume of water saturated in octanol: 150 mL
Concentration of the test solution: 10g/L
Three different solvent ratios:

aqueous phase: octanol 2:1
aqueous phase: octanol 1:1
aqueous phase: octanol 1:2

 

3 - Test results

The test was run in duplicate at the test temperature of 20.2 °C with three different solvent ratios. The results obtained are summarised in the table below.

Defitraces reference: DEF 09-0681 N°Lot 824800002

Reference of extract	Volume of test sol. (mL)	Solvent	Partition Coefficient	Average Partition Coefficient	Partition Coefficient (Log)	pH aqueous phase
	V		Pow=Co/Cw	Pow=Co/Cw	Log(Pow)
A9250 01 01 11 W	25.0	water	0.414	0.410	- 0.39	5.9
A9250 01 01 11 O	12.5	octanol
A9250 01 01 21 W	25.0	water	0.405			5.9
A9250 01 01 21 O	12.5	octanol
A9250 01 02 11 W	25.0	water	0.200	0.197	- 0.71	5.9
A9250 01 02 11 O	25.0	octanol
A9250 01 02 21 W	25.0	water	0.194			5.9
A9250 01 02 21 O	25.0	octanol
A9250 01 03 11 W	12.5	water	0.117	0.108	- 0.97	5.9
A9250 01 03 11 O	25.0	octanol
A9250 01 03 21 W	12.5	water	0.098			5.9
A9250 01 03 21 O	25.0	octanol

The average partition coefficient is (average of all tabulated individual determinations ± standard
deviation) :

P_ow = 2.38E-01 ± 1.39 E-01
Log (P_ow) = -0.69 ± 0.29
The non-repeatability of the different partition coefficient is due to the presence of a third phase (localized between the aqueous phase and the octanol phase). Indeed, the test item is surface-acting and so it was complicated to analyze it properly.

Conclusions:

The value of partition coefficient found in this study is:
Pow = 2.38E-01 and Log(Pow) = -0.69 at 20.2°C in purified water ( pH 5.9).

Executive summary:

Objective of The Study

This study consisted in the determination of the partition coefficient of one batch of the test item referenced as batch N° 824800002.

 

Summary of Results

The n-octanol/water partition coefficient of the test item at 20.2°C and at pH 5.9 is
P_ow = 2.38 E-01

Log (P_ow) = -0.69

Key value for chemical safety assessment

Log Kow (Log Pow):

-0.69

at the temperature of:

20.2 °C

Additional information

Shake-flask method