benzyl(diethylamino)diphenylphosphonium 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenolate

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

August 16, 1991

Reliability:

1 (reliable without restriction)

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

1991

Report date:

1991

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

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

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

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:

Quaternary Phosphonium salt/BAF 1/1

IUPAC Name:

Quaternary Phosphonium salt/BAF 1/1

Constituent 2

Reference substance name:

Phosphorus(1+),(N-ethylethanaminato)diphenyl(phenylmethyl)-,(T-4)-,salt with 4,4'-[2,2,2- trifluoro-1-(trifluoromethyl)ethylidene]bis[phenol] (1:1)

IUPAC Name:

Phosphorus(1+),(N-ethylethanaminato)diphenyl(phenylmethyl)-,(T-4)-,salt with 4,4'-[2,2,2- trifluoro-1-(trifluoromethyl)ethylidene]bis[phenol] (1:1)

Constituent 3

Reference substance name:

-

EC Number:

479-100-5

EC Name:

-

Cas Number:

577705-90-9

Molecular formula:

C38H36F6O2NP

IUPAC Name:

benzyl(diethylamino)diphenylphosphanium 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]benzen-1-olate

Details on test material:

Name of test material (as cited in study report): ADDOTTO GM 102E/BASF
Description: whitish-light pink powder
Batch: 14334/56
Purity: 95%
Storage conditions: at room temperature in the dark
Stability under storage conditions: stable

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

0.9

Temp.:

22 °C

Remarks on result:

other: The pH value of each aqueous phase from the main study was determined.

Any other information on results incl. tables

During the preliminary test 1, the solubility of the test substance in n-octanol (saturated with water) and in water was determined to be 28.2 and 1.5 g/l, respectively. Hence the partition coefficient Pow was estimated to be 19 (log Pow = 1.3).

During the preliminary test 2, the partition coefficient Pow was estimated to be 51 (log Pow = 1.7).

The regression coefficients of the determination of the linearity from the spectrophotometric method are given below:

- slope: 5.08 x 10^-2

- intercept: 1.68 x 10^-2

- correlation coefficiente: 0.9997, n=4

It could be concluded that the method used for determination of the partition coefficient was determined to be liner between 9.8 mg/l and 26.6 mg/l.

Individual measurements of the main study:

Volume (ml)			Concentration after equilibration		total amount after equilibration
n-octanol stock sol.*	octanol	water	octanol (g/l)	water (g/l)	octanol (g/l)	water (g/l)
2	4	6	2.49	0.32	14.94	1.92
2	4	6	2.39	0.29	14.34	1.74
2	2	8	3.46	0.32	13.84	2.56
2	2	8	3.30	0.32	13.20	2.56
2	6	4	1.92	0.36	15.36	1.44
2	6	4	1.85	0.35	14.80	1.40

* concentration of the test substance in the stock solution after analysis: 7.87 g/l

Results of the determination of the Pow:

Volume ration n-octanol:water	Pow	log Pow	pH aqueous phase
1:1	7.78	0.89	9.3
1:1	8.24	0.92	9.2
1:2	10.81	1.03	10.1
1:2	10.31	1.01	10.2
2:1	5.33	0.73	9.7
2:1	5.29	0.72	9.8

All logarithms of the partition coefficients as determined during the main study fell within a range of +/- 0.3 log units. The test was considered to be valid. Hence, tha partition coefficient was calculated as the mean value of all Pow-values.

Applicant's summary and conclusion

Conclusions:

The partition coefficient (n-octanol/water) was determined to be 8.0 +/- 2.4 at 22°C, using the flask-shaking method (log Pow = 0.9).