sodium 3-((2,3-dicyanophenyl)sulfonyl)propane-1-sulfonate

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

Testing was conducted between 13th November 2012 to 6th March 2013

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: see 'Remark'

Remarks:

Study conducted in compliance with agreed protocols, with no or minor deviations from standard test guidelines and/or minor methodological deficiencies, which do not affect the quality of the relevant results. The study report was conclusive, done to a valid guideline and the study was conducted under GLP conditions.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2012

Report date:

2013

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

no

GLP compliance:

yes

Type of method:

shake-flask method to: flask method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

sodium 3-((2,3-dicyanophenyl)sulfonyl)propane-1-sulfonate

EC Number:

696-126-4

Cas Number:

886592-17-2

Molecular formula:

C11H9N2O5S2Na

IUPAC Name:

sodium 3-((2,3-dicyanophenyl)sulfonyl)propane-1-sulfonate

Test material form:

solid: particulate/powder

Remarks:

migrated information: powder

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

-2.05

Temp.:

25 °C

pH:

7

Details on results:

Log P = -2.05 at 25 °C + or - 1°C

Any other information on results incl. tables

Assessment of Results

The stability of Stock Solutions 1, 2, and 3 from which the test solutions were prepared was checked alongside the sample analysis. These solutions were analysed after the water layer solutions of the partition coefficient test experimental work and the concentration of test substance present was determined. These values were then compared with the theoretical concentrations of the solutions.

A value of 305.8mg/l was determined for the diluted Stock Solution 1. Comparison of this value with the theoretical concentration of the solution (298.5mg/l) indicates a 102.5% recovery.

A value of 305.4mg/l was determined for the diluted Stock Solution 2. Comparison of this value with the theoretical concentration of the solution (298.5mg/l) indicates a 102.3% recovery.

A value of 305.6mg/l was determined for Stock Solution 3. Comparison of this value with the theoretical concentration of the solution (298.5mg/l) indicates a 102.4% recovery.

 

These values were deemed to show that there has been no significant degradation of the stock solutions in terms of concentration over the test period and therefore the solutions used in the test were considered to have been stable for the duration of the test. 

 

Note that small amounts of analyte was present in the water and octanol/methanol blanks however it was not considered significant at the levels being analysed.

The pH of the water layers and the presaturated water blank was measured on completion of the partition coefficient shake flask test period, using a Sirius GLpH automatic pH meter which was calibrated prior to measurements being performed.

The standards used for the quantification of the Test Item in the octanol layers showed poor peak shape and reproducibility, however no Test Item was found in the octanol layers, therefore the LOQ was calculated as 1.160 mg/l and used to calculate the partition coefficient.

 

Individual Results

	TEST 1A	TEST 1B	TEST 2A	TEST 2B	TEST 3A	TEST 3B
Weight of Test Item, mg	53.73	53.73	35.82	35.82	8.955	8.955
Volume of n-Octanol Saturated Water, mls	18	18	24	24	12	12
Volume of Water Saturated n-Octanol, mls	18	18	12	12	24	24
Dilution of n-Octanol Layers	10	10	10	10	10	10
Concentration in n-Octanol phase, mg/l	<1.16	<1.16	<1.16	<1.16	<1.16	<1.16
Concentration in n-Octanol phase x dilution mg/l	11.6	11.6	11.6	11.6	11.6	11.6
Number of mg in n-Octanol phase	0.209	0.209	0.139	0.139	0.278	0.278
Dilution of Water Layers	10	10	5	5	2.5	2.5
Concentration in Water phase, mg/l	310.200	310.100	303.600	305.000	306.700	308.600
Concentration in Water phase x dilution, mg/l	3102.000	3101.000	1518.000	1525.000	766.780	771.500
Number of mg in Water phase	55.836	55.818	36.432	36.600	9.201	9.258
Total Number of mg recovered	56.045	56.027	36.571	36.739	9.479	9.536
% Recovery (versus weight Test Item)	104.3	104.3	102.1	102.6	105.9	106.5
p = conc in octanol/conc in water	0.004	0.004	0.008	0.008	0.015	0.015
Mean P for each test condition	0.004		0.008		0.015
Mean P for all determinations	0.009
Standard deviation of individual P from mean P	0.005
Log P	-2.398	-2.398	-2.097	-2.097	-1.824	-1.824
Log mean P for all determinations (2dp)	-2.05
pH of Water layer	6.75	6.72	6.87	6.68	6.94	7.00

Applicant's summary and conclusion

Conclusions:

The log P of the test material has been determined to be -2.05.

Executive summary:

Introduction

The test material partition coefficient was determined according to 92/69/EEC, EC method A8 ( shake flask method) .

Results and conclusion

The log P of the test material has been determined to be -2.05