2-((E)-(4-((4-(1,3-dioxo-1,3-dihydro-2H-hetereocarbapolycyclo-2-yl)alkyl)(ethyl)amino)-2-methyl)diazenyl)-5-nitro-1,3-dicarbonitrile, polyphenyl

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2008-09-23 till 2008-10-08

Reliability:

1 (reliable without restriction)

Cross-reference

Reason / purpose for cross-reference:

reference to same study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2009

Report date:

2009

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

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

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Deviations:

no

Test guideline 3

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

shake-flask method to: flask method

Partition coefficient type:

octanol-water

Test material

Reference

Name:

Unnamed

Type:

Constituent

Details on test material:

- Name of the test material (as cited in the study report: FAT 40842/A TE
- Substance type: coloring dye
- Physical state: solid, dark bluish green powder
- Analytical purity: 96%
- Lot/batch No.: Blau DRI 2098 Op 1/07
- Expiration date of the lot/batch: June 30, 2014
- Storage condition of test material: at room temperature at about 20 ºC

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

> 0.94

Temp.:

22 °C

pH:

>= 7.03 - <= 7.04

Any other information on results incl. tables

The partition coefficient of FAT 40842/A TE was determined to be log POW = > 0.94 using the flask shaking method.

Calculation of the log POW

Sample no	Concentration of the test item found		pH of the aqueous phase	POW	log POW
	n-octanol phase [μg/mL]	Aqueous phase [μg/mL]
1	0.44237	<0.05095	7.04	>8.682	>0.94
2	0.43419	<0.05095	7.03	>8.522	>0.93
3	0.40598	<0.05095	7.03	>7.968	>0.90
4	0.44823	<0.05095	7.03	>8.797	>0.94
5	0.47303	<0.05095	7.03	>9.284	>0.97
6	0.47657	<0.05095	7.03	>9.354	>0.97
Mean value (rounded) =				>8.768	>0.94
Standard deviation = ±				0.513	0.026

Applicant's summary and conclusion

Conclusions:

The partition coefficient of FAT 40842/A TE was determined to be log POW = > 0.94 using the flask shaking method.

Executive summary:

The determination of the partition coefficient log POWof FAT 40842/A TE was performed using the flask shaking method as described in OECD guideline no. 107 and EEC Directive 92/69, Section A.8.

 

Due to the results of the preliminary test, the log POWof FAT 40842/A TE was estimated to be

<0.5408. Therefore, the flask shaking method was chosen to conduct the main test.

 

During the main study, three tests were carried out, each in duplicate, with volume ratios of both solvents of 1:1, 2:1 and 1:2. After equilibration the concentration of the test item was determined in every phase by HPLC. The partition coefficient of FAT 40842/A TE was determined to be in the range of > 0.90 to > 0.97. Therefore, the mean log POWwas > 0.94.

The log POWof the test item was also estimated by a calculation method based on the theoretical fragmentation of the molecule into substructures for which reliable logPOWincrements are known. The log POWis obtained by summing the fragment values and the correction terms for intramolecular interactions. The estimated value was 6.97