3-(N-p-methoxy cinnamidopropyl-N,N-dimethyl ammonium)-2-hydroxypropane-1-sulphonate

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

June 2012

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Study conducted in accordance with generally accepted scientific principles, possibly with incomplete or methodological deficiencies, which do not affect the quality of relevant results.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2012

Report date:

2012

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

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

Deviations:

no

GLP compliance:

not specified

Type of method:

shake-flask method to: flask method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

2-hydroxy-3-({3-[(2E)-3-(4-methoxyphenyl)prop-2-enamido]propyl}dimethylazaniumyl)propane-1-sulfonate

EC Number:

695-243-8

Cas Number:

500731-87-3

Molecular formula:

C18H28N2O6S

IUPAC Name:

2-hydroxy-3-({3-[(2E)-3-(4-methoxyphenyl)prop-2-enamido]propyl}dimethylazaniumyl)propane-1-sulfonate

Test material form:

other: Liquid

Details on test material:

Chemical name: 3-(N-p-methoxy cinnamidopropyl-N,N-dimethyl ammonium)-2-hydroxypropane-1-sulphonate
INCI name: Methoxycinnamidopropyl Hydroxysultaine
Product Code (supplier): Galaxy SunBeat
CAS number: 500731-87-3
Molecular Weight: 400 g/mol
Molecular Formula: C18 H28 O6 N2 S
E1%1cm at 306 nm in water: 245-290

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

-0.982

Temp.:

25 °C

pH:

>= 6.5 - <= 6.6

Any other information on results incl. tables

Calculations:

Refer to retention times of standard solution of Galaxy SunBeat to identify peaks in the test solution chromatogram.

Calculate concentration of test solution by using the equation below:

 C_Test= C_stdX (A_Test/ A_std)

Where:

C_Test is concentration of test solution

C_std is concentration of standard solution

A_Test is area under Galaxy SunBeat peak of test solution

A_stdis area under Galaxy SunBeat peak of standard solution

Calculate partition coefficient by using below equation:

    K_OW = C_n-octanol/C_water

Where: K_OWis partition Coefficient

           C_n-octanol is concentration of n-octanol

           C_water is concentration of aqueous layer

Experimental Data:

Sr. No.	Volume of n-octanol	Volume of water	Galaxy SunBeat after partitioning at 25 °C		pH of aqueous layer	KOW	logKOW
	(mL)	(mL)	n-octanol layer (M)	Aqueous layer (M)
1	100	50	0.00044	0.00418	6.5	0.106	-0.975
2	100	50	0.00043	0.00413	6.6	0.104	-0.984
3	100	100	0.00047	0.00457	6.5	0.103	-0.986
4	100	100	0.00048	0.00471	6.6	0.102	-0.990
5	100	200	0.00050	0.00479	6.5	0.104	-0.984
6	100	200	0.00050	0.00465	6.6	0.107	-0.969
					Average	0.104	-0.982

 

Applicant's summary and conclusion

Conclusions:

Partition coefficient (n-octanol/water) log Kow of Galaxy SunBeat is -0.982 at 25 °C.

Executive summary:

Partition coefficient (n-octanol/water) of Galaxy SunBeat was determined as per OECD guidelines for the testing of chemicals, No. 107. A known amount of Galaxy SunBeat was allowed to partition between n-octanol and water by shaking the sample tube for five minutes (approx. 100 times during 5 mins.) at 25 ± 1°C. Two phases were then separated and analysed by HPLC. Partition coefficient, log Kow of Galaxy SunBeat is -0.982 at 25°C.