1-Butanethiol, 4-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)thio]-

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

07 May 2015 - 16 November 2015

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: GLP-compliant study in accordance with EC A.8.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2015

Report date:

2015

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Version / remarks:

(2008)

Deviations:

yes

Remarks:

Mobile phase did not contain a minimum water content of 25%. No effects on the study.

Test guideline 2

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

(2004)

Deviations:

yes

Remarks:

Mobile phase did not contain a minimum water content of 25%. No effects on the study.

Test guideline 3

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)

Version / remarks:

(1996)

Deviations:

no

GLP compliance:

yes

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

4-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)thio]butane-1-thiol

EC Number:

811-734-3

Cas Number:

36097-07-1

Molecular formula:

C12 H13 F13 S2

IUPAC Name:

4-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)thio]butane-1-thiol

Test material form:

gas under pressure: refrigerated liquefied gas

Details on test material:

- Name of test material (as cited in study report): IN-1000
- Appearance: Dark amber liquid

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

5.5

pH:

7

Remarks on result:

other: Pow = 2.9 E05

Details on results:

In the chromatogram of the test solution, one test substance peak was observed, with a retention time of 1.15 minutes. No substance related peak was observed in the chromatogram of the test substance blank (see attached document).

The test was performed at 35°C (i.e. the column temperature), but the log Pow value(s) obtained can be considered to represent the value(s) at an unspecified, probably ambient temperature (ca. 20°C) since no mention is made in the guidelines of the temperature at which the reference substance’s log Pow values were determined. Partition coefficients of the test and reference substances are assumed to vary with temperature in the same way.

Any other information on results incl. tables

Table: Results HPLC method for partition coefficient n-octanol-water:

Substance	tr,1 [min]	tr,2 [min]	mean tr (n=2)	log Pow	Pow
Formamide (t0)	0.690	0.692	0.691
Toluene	0.838	0.829		2.7
1,4-Dichlorobenzene	0.868	0.866		3.4
Biphenyl	0.928	0.925		4.0
1,2,4-Trichlorobenzene	0.996	0.998		4.2
Triphenylamine	1.184	1.184		5.7
4,4'-DDT (*)	1.167	1.167		6.5
Test substance	1.149	1.150	1.150	5.5	2.9 x 10^5

(*) 4,4’ -DDT was excluded from the calibration curve, since the retention time of 4,4’ DDT was faster than the retention time of triphenylamine.

Applicant's summary and conclusion

Conclusions:

In a GLP-compliant study in accordance with EC A.8, OECD 117 and EPA OPPTS 830.7570 using the HPLC method, the log Pow of the substance at pH 7 and 20°C has been determined as 5.5.