(Z)-tetrahydro-6-(2-pentenyl)-2H-pyran-2-one

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

18 March 2019 - 02 May 2019

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

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

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - Shake Flask Method)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

flask method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

1.84

Temp.:

22.6 °C

pH:

ca. 7

Details on results:

The determination of partition coefficient was performed using the shake-flask method. This was due to the expected partition coefficient obtained in the preliminary assessment.
As the test item contains no modes of dissociation, testing was performed at approximately neutral pH, with the test item in a non-ionized form.
In the water solubility test, the results overall indicated that the test item is easily prone to hydrolysis.
However, due to the minimal contact time of the test item to the water prior to dilution, the effect of potential hydrolysis was considered to be negligible.

Table 2

Flask	Total Weight (mg)*	Organic Phase		Aqueous Phase			% Recovery
		Analyzed Concentration (mg/L)	Weight (mg)†	Analyzed Concentration (mg/L)	Weight (mg)†	pH
1	79.4	1.53 x 10^3	79.6	21.7	0.563	6.9	101
2	73.3	1.52 x 10^3	72.8	22.1	0.530	6.8	100
3	61.1	1.53 x 10^3	61.2	22.0	0.878	6.9	102
4	68.7	1.49 x 10^3	67.0	21.7	0.977	6.8	98.9
5	41.2	1.43 x 10^3	38.6	21.5	1.16	6.9	96.5
6	39.7	1.50 x 10^3	38.9	21.8	1.14	6.9	101

pH of n-octanol saturated water: 6.9                  Temperature:  22.6 ± 0.5°C

The partition coefficient determined for each flask is shown in the following table:

* From analysis of the stock solution

† From analysis of the respective phase

Table 3

Flask	Organic/Aqueous Volume Ratio	Partition Coefficient	Log10Pow	Mean Partition Coefficient
1	2:1	70.7	1.85	69.7
2		68.6	1.84
3	1:1	69.7	1.84	69.1
4		68.6	1.84
5	1:2	66.7	1.82	67.6
6		68.5	1.84

Mean P_ow: 68.8                     log₁₀P_ow: 1.84                       P_owstandard deviation: 1.35

Validation

Organic phase:The linearity of the detector response with respect to concentration was assessed over the nominal concentration range of75to200mg/L(n = 7). The results were satisfactory with a correlation coefficient (r) of0.995being obtained.

Aqueous phase:The linearity of the detector response with respect to concentration was assessed over the nominal concentration range of2.5to20mg/L(n = 7). The results were satisfactory with a correlation coefficient (r) of0.999being obtained.

Conclusions:

The partition coefficient of the test item has been determined to be 68.8 at 22.6 ± 0.5 °C, log10 Pow 1.84.

Description of key information

The partition coefficient of the test item has been determined to be 68.8 at 22.6 ± 0.5°C, log₁₀ P_ow 1.84.

Key value for chemical safety assessment

Log Kow (Log Pow):

1.84

at the temperature of:

22.6 °C

Additional information

The determination of partition coefficient of Jasminlactone was carried out using the shake-flask method. The procedure was designed to be compatible with the EC Method A.8 and the OECD test guideline 107, and was conducted in compliance with GLP.

 

The partition coefficient of the test item has been determined to be 68.8 at 22.6 ± 0.5°C, log10 Pow 1.84.