Iodonium, bis[4-(1,1-dimethylethyl)phenyl]-, hexafluorophosphate(1-) (1:1)

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

15 Nov 2011 – 13 Jan 2012

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: GLP study according to EU and OECD methods, deficiency: substance was found to be surface active (but this is not a desired property of the substance) thus the applicability of the shake-flask method can be questioned

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2012

Report date:

2012

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

adopted in 1995

Deviations:

yes

Remarks:

method not applicable for surface-active materials

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Version / remarks:

adopted in 2008

GLP compliance:

yes (incl. QA statement)

Remarks:

Department of Health, UK GLP Monitoring Authority (2011)

Type of method:

shake-flask method to: flask method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

bis(4-tert-butylphenyl)iodanium; hexafluoro-λ⁵-phosphanuide

EC Number:

620-341-4

Cas Number:

61358-25-6

Molecular formula:

C20H26F6IP

IUPAC Name:

bis(4-tert-butylphenyl)iodanium; hexafluoro-λ⁵-phosphanuide

Details on test material:

- Name of test material (as cited in study report): PF-6
- Physical state: white powder
- Analytical purity: 99.2 %
- Batch No.: 20101020
- Expiration date of the batch: 12 April 2012
- Storage condition of test material: In the dark, at room temperature

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Partition coefficient 1

Type:

Pow

Partition coefficient:

24.2

Temp.:

22 °C

pH:

6.8

Partition coefficient 2

Type:

log Pow

Partition coefficient:

1.38

Temp.:

22 °C

pH:

6.8

Details on results:

Preliminary estimate:
Partition coefficient: 24.6
Log10 Pow: 1.39

Any other information on results incl. tables

Definitive test
The mean peak areas obtained for the standard, stock and sample solutions were used to calculate the actual concentrations in the solutions. No test substance was detected in the organic phase and aqueous phase blank matrix, respectively.

 

The total weights (mg) and analysed concentration (mg/L) of the respective phases are shown in the following table:

Sample Number	Total Weight (mg)^*	Organic Phase		Aqueous Phase
		Analysed Concentration (mg/L)	Weight (mg)^$	Analysed Concentration (mg/L)	Weight (mg)^$	pH
1	31,7	902	27.1	27.6	3.31	7.0
2	38.0	854	30.7	42.2	6.07	7.2
3	23.2	964	21.2	43.7	1.92	7.2
4	23.2	957	21.1	44.8	1.97	7.2
5	33.8	1.01 x 10^3	32.4	42.1	1.35	7.3
6	35.9	1.006 x 10^3	34.2	40.3	1.37	7.1

^*From analysis of the stock solution
^$From analysis of the respective phase

 

pH of n-octanol saturated water: 6.8
Temperature: 22.0 ± 0.5 °C

 

The partition coefficient determined for each sample is shown in the following table:

Sample Number	Organic/Aqueous Volume Ratio	Partition Coefficient	Log10Pow	Mean Partition Coefficient
1	1:4	32.7	1.51	26.5
2		20.3	1.31
3	1:2	22.1	1.34	21.7
4		21.4	1.33
5	1:1	24.0	1.38	24.5
6		24.9	1.40

Mean P_ow: 24.2          

P_owstandard deviation : 4.49

log₁₀P_ow: 1.38

Applicant's summary and conclusion

Conclusions:

The partition coefficient of the test item has been determined to be 24.2 at 22.0 ± 0.5 °C, log10 Pow 1.38.