1,1,1,2,2,3,4,5,5,5-decafluoro-3-methoxy-4-(trifluoromethyl)pentane

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

March 21, 2005 to March 25, 2005

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study with acceptable restrictions

Qualifier:

according to guideline

Guideline:

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

Principles of method if other than guideline:

OECD Guidelines for Testing of Chemicals, Guideline No. 117:
"Partition coefficient (n-octanol/ water) High Performance
Liquid Chromatography (HPLC) method" (adopted April 13,
2004).


EEC directive 92/69 EEC, Part A, Methods for the
determination of physico-chemical properties, A.8:
"Partition coefficient", EEC Publication no. L383, December
1992.

GLP compliance:

yes

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

- Name of test material (as cited in study report): MTDID 665
- Physical state: Clear colorless liquid
- Analytical purity: 99.959%
- Storage condition of test material: At room temperature in the dark
- Expiration date of the lot/batch: 23 March 2006

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

4.3

Temp.:

23.4 °C

pH:

ca. 7

Remarks on result:

other: at neutral pH

Details on results:

Dead Time T0: The T0 was determined to be 0.992 minutes as a mean value of two measurements of 0.990 and 0.994 minutes.

Calibration: The reference substances used in this study have known log Pow of 3.0 - 6.5 and their measured retention times were 3.842 - 25.899 minutes. The regression calibration graph for the test system can be expressed as equation 1: log k = 0.276 log Pow - 0.331 ( r^2 = 0.972, n = 8), where k = ( Tr - T0)/T0 , Tr = retention time of substances, T0 = dead time]

Retention time of the test substance (Tr): The test substance has a mean measured retention time of 8.233 minutes. By using the equation 1, the log Pow of the test substance can be calculated to be 4.3.

Table 1. Log Pow determination for MTDID 665

Substances	Retention time (min) #	k		log k	log Pow
Formamide	0.992
Bromobenzene	3.842		2.873	0.458	3.0
1,4-DichIorobenzene	4.822		3.861	0.587	3.4
Bipheny	6.832		5.887	0.770	4.0
1,2,4-TrichIorobenzene	8.050		7.115	0.852	4.2
Dibenzyl	10.927		10.015	1.001	4.8
Fluoranthene	16.582		15.716	1.196	5.1
Triphenylamine	17.665		16.807	1.226	5.7
2,4-DDT	25.899		25.108	1.400	6.5
MTDID 665	8.233		7.299	0.863	4.3

#Mean value of the retention times of two chromatograms

Conclusions:

The log Pow of MTDID 665 was determined to be 4.3 at 23.4 ± 0.4 °C at neutral pH according to the OECD 117 HPLC method

Executive summary:

The partition coefficient n-octanol/water of MTDID 665 was determined according to the OECD 117 HPLC method, which is based on the correlation between the retention of the test substance on a reversed phase column and the n-octanol/water partition coefficient Pow.

For the test system, the calibration equation was established using eight reference substances with known log Pow of 3.0 - 6.5. The equation was log k = 0.276 log Pow - 0.331 [k = ( Tr - T0)/T0 , Tr = retention time of substances, T0 = dead time]. The regression coefficient r^2 is 0.972. The dead time was 0.992 minutes. The test substance has a retention time of 8.233 minutes. The calculated log Pow was 4.3.

This is a guideline study conducted under GLP compliance. The reference substances are approved for use in the method, but bear little or no structural similarity to the test substance. Therefore, this study is considered reliable with acceptable restriction.

Description of key information

The log Pow of HFE s-601 was determined to be 4.3 at 23.4 ± 0.4 °C at neutral pH by HPLC method (OECD 117 )

Key value for chemical safety assessment

Log Kow (Log Pow):

4.3

at the temperature of:

23.4 °C

Additional information

The partition coefficient n-octanol/water of MTDID 665 was determined according to the OECD 117 HPLC method, which is based on the correlation between the retention of the test substance on a reversed phase column and the n-octanol/water partition coefficient Pow. This is a guideline study conducted under GLP compliance. The reference substances are approved for use in the method, but bear little or no structural similarity to the test substance. Therefore, this study is considered reliable with acceptable restriction.