Reaction mass of N,N'-ethylenebis[N-methyl-2-[(1-oxo-9-octadecenyl)oxy]-N-[2-[(1-oxo-9-octadecenyl)oxy]propyl]propylammonium] dimethyl disulphate and [2-[bis(2-hydroxypropyl)amino]ethyl]bis(2-hydroxypropyl)(methyl)ammonium methyl sulphate, dioleate (ester)

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

01/02/2018 - 28/08/2018

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

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

GLP compliance:

no

Type of method:

flask method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

Reaction mass of N,N'-ethylenebis[N-methyl-2-[(1-oxo-9-octadecenyl)oxy]-N-[2-[(1-oxo-9-octadecenyl)oxy]propyl]propylammonium] dimethyl disulphate and [2-[bis(2-hydroxypropyl)amino]ethyl]bis(2-hydroxypropyl)(methyl)ammonium methyl sulphate, dioleate (ester)

EC Number:

916-222-4

Molecular formula:

C51H99N2O6.CH3O4S

IUPAC Name:

Reaction mass of N,N'-ethylenebis[N-methyl-2-[(1-oxo-9-octadecenyl)oxy]-N-[2-[(1-oxo-9-octadecenyl)oxy]propyl]propylammonium] dimethyl disulphate and [2-[bis(2-hydroxypropyl)amino]ethyl]bis(2-hydroxypropyl)(methyl)ammonium methyl sulphate, dioleate (ester)

Specific details on test material used for the study:

Name: AGENT 5088-127A
Lot No. Purity Manufactured date Retest date
5124-143-001 100% 20/12/2017 20/12/2020

Study design

Analytical method:

not specified

Results and discussion

Partition coefficient

Key result

Type:

log Pow

Partition coefficient:

3.96

Temp.:

20 °C

pH:

7.5

Applicant's summary and conclusion

Conclusions:

The partition coefficient (log P) of the test item, AGENT 5088-127A based on the approximate solubility (at room temperature) of the test item in
n-octanol and water is estimated to be 3.96.

Executive summary:

dissolved test item before making the next addition of solvent. On observing the presence of
un-dissolved test item, an incremenatal addition of 0.4 mL of n-octanol was added to each measuring cylinder to get a total volume of 0.5 mL and the cylinders were stoppered, shaken vigorously and stored at room temperature for 10 min with intermittent shaking. After 10 min of storage at room temperature, the test item was observed to be dissolved in 0.5 mL of
n-octanol and the approximate solubility of the test item was 0.2 g/mL

Solvent	Repli-cation	Weight of test item (g)	Total Volume of n-octanol added (mL)	Approximate Solubility  (g/mL)
n-octanol	R1	0.1009	0.5	0.2
	R1	0.1012	0.5	0.2
	R1	0.1018	0.5	0.2

Solubility of Test Item in water

About 0.01 g of test item was weighed in triplicate in to separate 10 mL glass stoppered measuring cylinders. Then, 0.1 mL of double distilled water was added to each measuring cylinders followed by incremental addition of
0.4 mL, 0.5 mL,1.0 mL and 8.0 mL upto a total volume of 10 mL. After addition of each aliquot of double distilled water, the cylinders were stoppered, shaken vigorously and stored at room temperature for 10 min with intermittent shaking. After 10 min of storage at room temperature, the measuring cylinders were taken out and the contents of the cylinders were visually checked for presence of any un-dissolved test item before making the next addition of solvent. On observing the presence of un-dissolved test item after addition of 10 mL of double distilled water, the contents of the measuring cylinder were quantitatively transferred to a 500 mL measuring cylinder using double distilled water and the volume was made up to 100 mL with double distilled water followed by incremental addition of 50 mL upto a total volume of 450 mL. Later, the measuring cylinders were stoppered, shaken vigorously and stored at room temperature for 10 min with intermittent shaking. The test item was observed to be dissolved in 450 mL of double distilled water and the approximate solubility of the test item was 0.2 g/mL

Solvent	Repli-cation	Weight of test item (g)	Total Volume of n-octanol added (mL)	Approximate Solubility  (g/mL)
n-octanol	R1	0.0113	450	0.000022
	R2	0.0116	450	0.000022
	R3	0.0109	450	0.000022

Based on the above estimation of approximate solublity of the test item in
n-octanol and water, the partition coefficient of the test item was estimated as follows:

POW=	Cn-octanol
	Cwater
=	0.2
	0.000022
=	9090.91

log P_OW= log (9090.91)

              = 3.96