trans-5-butyl-2-(3',3'',4'',5''-tetrafluoro-1,1':4',1''-terphenyl-4-yl)-1,3-dioxane

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

19.-27.01.2012

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

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

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - HPLC Method)

Deviations:

no

GLP compliance:

no

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

> 6.5

Temp.:

25 °C

Remarks on result:

other: pH not known

Key result

Type:

log Pow

Partition coefficient:

7.7

Temp.:

25 °C

Remarks on result:

other: via extrapolation

Preliminary Visual Estimation of the n-Octanol Solubility

Different amounts of the test item and water were stirred at room temperature until the mixture appeared dissolved or the water solubility could be estimated to be below 10 mg/L.

 

Amount of the test item in mg	Total volume in mL	Appearance of mixture
16.4	100	undissolved
7.4	500	undissolved
1.2	500	undissolved

 The solubility of the test item in water was below 2.4 mg/L (without correction of the purity).

 

Preliminary Visual Estimation of the n-Octanol Solubility

Different amounts of the test item were stirred with a defined amount of n-octanol at room temperature and visually checked for any undissolved parts.

Amount of the test item in g	Total amount of the test item in g	Volume n-octanol (total volume) in mL	Stirring time in min	Appearance of mixture
0.1031	0.1031	10	30	undissolved
-	0.1031	50	30	undissolved
-	0.1031	100	1000	undissolved
0.0071	0.0071	10	40	undissolved
-	0.0071	20	86	dissolved

 

 The solubility of the test item in n-octanol is is between 0.36 g/L and 0.71 g/L (without correction of the pruity).

 With the data obtained the partition coefficient was calculated as: log Pow > 1.6. Therefore the partition coefficient n-octanol/water of the test item at room temperature was determined by the HPLC-method.

 

 

HPLC-Method

Determination of the Dead Time

 

Dead time marker	tR in min 1. measurement	tR in min 2. measurement	tR in min mean
Formamide	0.98	0.98	0.98

 

 

Calibration data (*from OECD guideline 117, adopted 2004)

Calibration substance	1.lnj. tR in min	2. Inj. tR in min	mean tR in min	k	log k	log Pow
2-Butanone	1.09	1.09	1.09	0.11	-0.96	0.3
Acetanilide	1.09	1.09	1.09	0.12	-0.93	1.0
Cinnamyl alcohol	1.16	1.16	1.16	0.18	-0.74	1.9
2,6-Dicholoro- benzonitrile	1.28	1.28	1.28	0.31	-0.51	2.6
Allyl phenyl ether	1.50	1.50	1.50	0.53	-0.27	2.9
Benzophenone	1.43	1.43	1.43	0.46	-0.34	3.2
Cumene	1.97	1.97	1.97	1.01	0.00	3.7
Diphenyl ether	1.82	1.82	1.82	0.86	-0.07	4.2
Fluoranthene	2.70	2.70	2.70	1.76	0.25	5.1
4,4' DDT	3.23	3.23	3.23	2.30	0.36	6.5

Regression: logPow = a + b logk

Parameters: a = 4.39, b = 3.8, r2 = 0.9479

log Pow of the test item

	1. Inj. tR in min	2. Inj. tR in min	mean tR in min	k	logk	log Pow
Test Item	8.05	8.05	8.05	7.23	0.86	> 6.5 (7.7)*

 * via extrapolation

 

Conclusions:

The logPow of the test item was greater than 6.5 at 25 °C (above the highest log Pow value of calibration substance DDT). The logPow value was determined to be 7.7 via extrapolation.

Executive summary:

A study was conducted in accordance with OECD TG 117 and Regulation (EC) No 440/2008 method A.8 to determine the partition coefficient of the test substance using the HPLC method. Therefore, 577 mg of the dead time marker were dissolved in 25 mL methanol and diluted from 0.1 mL to 1 mL with methanol / distilled water 90:10 % (v/v) and injected as single solutions twice. The calibration substances were dissolved in methanol and diluted from 0.1 mL to 1 mL with methanol / distilled water 90:10 % (v/v)  and injected as single solutions twice. 14.0 mg of the test item were dissolved in 25 mL methanol and diluted from 0.1 mL to 1.0 mL with methanol / distilled water 90:10 % (v/v) and injected as single solutions twice. Retention times tR were measured and averaged and the decimal logarithms of the capacity factors k were calculated. The linear regression parameters of the relationship log Pow = f(log k) were also calculated from the data obtained with the calibration mixture and, therewith, log Pow of the test substance was determined from its measured capacity factor. The logPow of the test item was greater than 6.5 at 25 °C (above the highest log Pow value of calibration substance DDT). The logPow value was determined to be 7.7 via extrapolation.

Description of key information

The logPow of the test item was greater than 6.5 at 25 °C (above the highest log Pow value of calibration substance DDT). The logPow value was determined to be 7.7 via extrapolation.

Key value for chemical safety assessment

Log Kow (Log Pow):

7.7

at the temperature of:

25 °C

Additional information

A study was conducted in accordance with OECD TG 117 and Regulation (EC) No 440/2008 method A.8 to determine the partition coefficient of the test substance using the HPLC method. Therefore,577 mg of the dead time marker were dissolved in 25 mL methanol and diluted from 0.1 mL to 1 mL with methanol / distilled water 90:10 % (v/v) and injected as single solutions twice. The calibration substances were dissolved in methanol and diluted from 0.1 mL to 1 mL with methanol / distilled water 90:10 % (v/v)  and injected as single solutions twice. 14.0 mg of the test item were dissolved in 25 mL methanol and diluted from 0.1 mL to 1.0 mL with methanol / distilled water 90:10 % (v/v) and injected as single solutions twice.Retention times tR were measured and averaged and the decimal logarithms of the capacity factors k were calculated. The linear regression parameters of the relationship log Pow = f(log k) were also calculated from the data obtained with the calibration mixture and, therewith, log Pow of the test substance was determined from its measured capacity factor. The logPow of the test item was greater than 6.5 at 25 °C (above the highest log Pow value of calibration substance DDT). The logPow value was determined to be 7.7 via extrapolation.