Yellow LF 6911

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

September 02-29, 2016

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2016

Report date:

2016

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:

yes (incl. QA statement)

Type of method:

flask method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Test material form:

solid: particulate/powder

Details on test material:

Batch No.: UGe-RS Kilo 1
Color: Yellow
Odor: Not specific
Storage conditions: room temperature
Solubility and stability: Very good solubility in water, stable in solution at least 2 days
Expiring date: 12.12.2018
Correction factor: 1.07

Specific details on test material used for the study:

Test Item name Yellow LF 6911
Batch No. UGe-RS Kilo 1
Purity 93.3 % (organic part excluding water and salts not containing similar chromophore)
Expiry date 12 December 2018
Storage room temperature

Study design

Analytical method:

liquid chromatography

Results and discussion

Partition coefficient

Partition coefficient 1

Key result

Type:

Pow

Partition coefficient:

0.008

Temp.:

20 °C

pH:

> 7.64 - < 7.91

Partition coefficient 2

Key result

Type:

log Pow

Partition coefficient:

2.12

Temp.:

20 °C

pH:

> 7.64 - < 7.9

Details on results:

The partition coefficient (Pow) of Yellow LF 6911 in n-octanol - water was determined to be 0.0080 ± 0.0023 which corresponds to log Pow of -2.12 ± 0.105 (95% confidence interval) using the shake flask method.

Any other information on results incl. tables

Results of the test, the measured concentrations of Yellow LF 6911 in the test vessels and the standard deviations (RSD) are provided in the following table:

 

Results of the determination of Yellow LF 6911 concentrations

Ratio of solvents (n-octanol:water)	Measured concentration of Test Item (µg/ml)		pH	Measured concentration of Test Item (µg/ml)
	In Aqueous phase	Mean		In n-octanol phase	Mean
1:1	29.57 30.83	30.20	7.91	0.190 0.182	0.186
	30.16 31.47	30.81	7.91	0.184 0.198	0.191
	30.40 31.60	31.00	7.91	0.216 0.218	0.217
Mean	30.67		7.91	0.198
RSD%	1.4			8.3
Measured test item µg	230.03			1.486
Total nominal quantity of test item	256.83 µg
Total quantity of test item	231.5 µg			Recovery: 90 %

Results of the determination of Yellow LF 6911 concentrations (continued)

Ratio of solvents (n-octanol:water)	Measured concentration of Test Item (µg/ml)		pH	Measured concentration of Test Item (µg/ml)
	In Aqueous phase	Mean		In n-octanol phase	Mean
1:2	24.36 24.47	24.41	7.89	0.150 0.176	0.163
	24.54 24.45	24.50	7.89	0.158 0.193	0.176
	23.63 24.60	24.12	7.89	0.161 0.151	0.156
Mean	24.34		7.89	0.165
RSD%	0.8			6.1
Measured test item µg	243.42			0.825
Total nominal quantity of test item	256.83 µg
Total quantity of test item	244.2 µg			Recovery: 95 %
2:1	43.82 43.87	43.85	7.64	0.911 0.899	0.905*
	50.95 52.77	51.86	7.64	0.504 0.572	0.538
	49.47 49.28	49.38	7.64	0.672 0.688	0.680
Mean	48.36		7.64	0.609
RSD%	8.5			16.5
Measured test item µg	241.80			6.09
Total nominal quantity of test item	256.83 µg
Total quantity of test item	259.2 µg			Recovery: 101 %

* sample preparation error, not used for the calculations

 

The calculated partition coefficient (P_ow) and logP_oware summarised in the following table:

 

Partition coefficients measured for Test Item

Ratio of solvents (n-octanol : water)	Partition coefficient		Log Pow
	Pow	Mean
1:1	0.0062	0.0065	-2.19
	0.0062
	0.0070
1:2	0.0067	0.0068	-2.17
	0.0072
	0.0065
2:1	0.0206*	0.0121	-1.92
	0.0104
	0.0138
Mean all±95% confidence interval	-	0.0080±0.0023	-2.12±0.105
RSD %	-	-	-6

* sample preparation error, not used for the calculations

Applicant's summary and conclusion

Conclusions:

In conclusion, the partition coefficient (Pow) of Yellow LF 6911 in n-octanol - water was determined to be 0.0080 ± 0.0023 which corresponds to log Pow of -2.12 ± 0.105 (95% confidence interval) using the shake flask method.

Executive summary:

The purpose of this study was to determine the partition coefficient of Yellow LF 6911.

The experiments were carried out applying volume ratios and quantities of the test substance depending on expected partition and the LOQ of the analytical method in both phases. The maximum concentration in either phase was less than 0.01 mol/L. Three parallel tests were carried out. In the first, the calculated volume ratio was applied, in the second, this ratio was divided by two and in the third, this ratio was multiplied by two.

 

Table 2. Volume of the phases at the different solvent ratios:

Ratio	n-Octanol (mL)	n-Octanol stock solution (mL)	Ultrapure Water (mL)
1 : 1	4.5	3	7.5
1 : 2	2	3	10
2 : 1	7	3	5

 

Three parallel tests were carried out at all solvent ratios.

The test vessels were shaken by hand through 180° about its transverse axis a hundred times during five minutes.

The separation of the two phases was achieved by centrifugation at 20°C (4000 rpm). The pH of aqueous phases was measured and the concentrations of the stock solution and both phases were determined.

The n-Octanol samples were diluted with acetonitrile for the measurements. The aqueous samples were diluted with acetonitrile and withacetonitrile-water 50-50 (v/v %) mixturebefore the HPLC analysis. Yellow LF 6911 content was measured in both phases by reverse phase HPLC method.

In conclusion, the partition coefficient (Pow) of Yellow LF 6911 in n-octanol - water was determined to be 0.0080 ± 0.0023 which corresponds to log Pow of -2.12 ± 0.105 (95% confidence interval) using the shake flask method.