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Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

Experimental starting date: 01 November 2017 Experimental completion date: 01 December 2017

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)

Deviations:

no

GLP compliance:

yes

Type of method:

slow-stirring method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

Identification: FRET 13-0460
Appearance/physical state: clear colorless liquid
Batch: RB390-61
Purity: 99.4%
Expiry date: 01 June 2018
Storage conditions: Approximately 4 °C in the dark

Analytical method:

gas chromatography

Key result

Type:

log Pow

Partition coefficient:

5.67

Temp.:

25 °C

pH:

>= 6.7 - <= 7

Details on results:

Weighted average log10 Pow : 5.67
Partition coefficient (Pow) : 4.70 x 10^5
Variance weighted log10 Pow standard deviation : 1.80 x 10^-3
pH: 6.7-7.0

Vessel	1	2	3
Mean Log10Pow	5.68	5.67	5.67
Standard Deviation	5.48 x 10^-2	1.55 x 10^-2	3.98 x 10^-2
Variance	3.00 x 10^-3	2.41 x 10^-4	1.59 x 10^-3

Validation

The linearity of the detector response with respect to concentration was assessed over relevant concentration ranges for each matrix analyzed during the determination of partition coefficient. In each case, the results were satisfactory with a first order correlation coefficient of at least 0.9997 being obtained. The results are summarized in the following table:

Analysis	Matrix	Nominal Concentration Range (mg/L)	Correlation Coefficient (r)
Stock solution and organic phases	Acetone: water saturated n‑octanol (99:1 v/v)	100 to 300	0.9997
Aqueous phases	iso-Octane	0.20 to 2.0	0.9999

Recovery of analysis of the aqueous phase sample extraction procedure was assessed and proved adequate for the test. At a nominal fortified concentration of 0.10 mg/L, a mean percentage recovery of 96.1 % was obtained (n = 5, range 92.6 to 99.8%, RSD = 3.2%). Reported aqueous phase concentrations have not been corrected for the mean percentage procedural recovery.

Discussion

The solubility of the test item in n-octanol was confirmed to be greater than a nominal concentration of 30 g/L. Therefore, the nominal stock solution concentration of 18 g/L satisfied the guideline requirements of being below 70% saturation concentration in n-octanol and below 0.1 M.

In the absence of any relevant dissociating functional groups, no specific manipulation of the aqueous phase pH was required to ensure that the test item was present in an unionized form. Therefore the determination was performed at an approximately neutral pH.

Conclusions:

The partition coefficient of FRET 13-0460 has been determined as log Pow 5.67 at 25.0 ± 0.5°C, under OECD TG 123 (slow stirring method) in compliance with GLP.

Executive summary:

The partition coefficient of FRET 13-0460 has been determined as log Pow 5.67 at 25.0 ± 0.5°C, under OECD TG 123 (slow stirring method) in compliance with GLP.

Description of key information

The partition coefficient of FRET 13-0460 has been determined as log Pow 5.67 at 25.0 ± 0.5°C, under OECD TG 123 (slow stirring method) in compliance with GLP.

Key value for chemical safety assessment

Log Kow (Log Pow):

5.67

at the temperature of:

25 °C