4-hydroxy-2,5-dimethylfuran-2(3H)-one

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

Experimental phase: 10. Apr. – 13. Apr. 2018

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Remarks:

The study was conducted according to an internationally recognised method, and under GLP, without deviation. The substance is adequately characterised. Therefore full validation applies.

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Version / remarks:

27. Jul. 1995

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Version / remarks:

Commission Regulation (EU) No 260/2014 amending Regulation (EC) No 440/2008

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Remarks:

Landesamt für Umwelt (inspected on 15-16/11/ 2017, signed on 15/05/2018)

Type of method:

flask method

Specific details on test material used for the study:

STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: The test item was stored dry and dark in closed original aluminium bags vessel at room temperature (20 ± 5°C).
- Stability under test conditions: The test item is not stable after opening the aluminium bags.

Key result

Water solubility:

176 g/L

Conc. based on:

test mat.

Loading of aqueous phase:

2 500 g/L

Incubation duration:

ca. 24 - ca. 72 h

Temp.:

20 °C

pH:

ca. 1.77 - ca. 2.25

Details on results:

Minor peaks, attributed to degradation products, were observed on the chromatograms at 72h. They amounted to <5% area.

Equilibration phase

Time [h] (flask)	Temperature [°C]	pH*	Measured values (mean of 2) [g/L]	Difference to previous sample [%]
24.75 (1A)	20.0	2.25	169.3	/
48.5 (1B)	20.1	2.21	160.1	-5.4
72.5 (1C)	19.9	2.09	170.6	+6.6

* pH during equilibration phase was tested using a calibrated pH meter

As no rising tendency was observed between samplings at 24.75 h and 72.5 h, the plateau was considered reached and sampling of flasks 2-6 was performed.

Measurements at the plateau

Flask	Temperature [°C]	pH*	Measured values (mean of 2) [g/L]
blank	20.0	7.31	< LOQ
2	20.3	2.04	172.2
3	20.2	1.77	181.7
4	19.8	1.84	190.2
5	19.7	1.86	192.4
6	20.1	1.89	174.8

* pH at the plateau was tested using a calibrated pH meter

The measurements of all flasks, 1A – C and 2 - 6, were used for the calculation of the mean:

Total Mean [g/L]: 176.42

Total Standard Deviation [g/L]: 10.99

Relative standard deviation [%]: 6.2

Executive summary:

The solubility of the test item was measured under GLP according to OECD 105 / EU A6 guideline, flask method.

After incubation for 24 -72h at 20°C, triplicate vessels were used to determine equilibration time, that was found to be achieved after one day. At the plateau after 72h, five additional samples were analysed with a fully validated HPLC-UV method. A slight decrease in pH was observed during the course of the study (2.25 - 1.77).

The water solubility was determined, from the mean value of the eight samples, as 176 g/L.

Reference 2

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

study well documented, meets generally accepted scientific principles, acceptable for assessment

Remarks:

The experiment was comparable to the guideline, but incomplete. Therefore, validation applies with restrictions.

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

yes

Remarks:

sampling times

Type of method:

flask method

Key result

Water solubility:

315 g/L

Incubation duration:

2 - 4 h

Temp.:

25 °C

Remarks on result:

other: pH and loading rate not specified

The solubility of furaneol in water at 25°C was determined as 0.315 ±0.003 g/mL (n = 3), which indicated furaneol was very soluble in water.

Executive summary:

The publication describes determination of water solubility as preliminary work to other main study.

The procedure is similar to the OECD guideline, flask method; however the experiment was incompletely performed, with shorter equilibration time, and results are not detailed.

Testing was performed with pure water, at 25°C, with LC analysis.

The water solubility was determined to be 0.315 g/mL (315 g/L). pH of the saturated solution was not specified, but as the substance is ionisable, pH-dependency is anticipated.

Description of key information

Considered as very soluble, with equilibrium reached from =< 24h. pH of the saturated solution ca 2.

As the substance is ionisable, pH-dependency is anticipated.

Key value for chemical safety assessment

Water solubility:

176 g/L

at the temperature of:

20 °C

Additional information

A fully reliable experimental study, conducted according to a recognized OECD/EC method and under GLP, is available. Therefore, it is considered as a key study, and the result is retained as key data.

A supporting publication was identified, including experimental determination of the water solubility, performed similarly as described in the flask method. Despite restrictions due to incomplete procedure and missing details, it was also considered as reliable. The solubility value was higher (315 g/L vs 176 g/L in the guideline study), but it should be noted that, considering a pKa of 8.56, pH-dependency is anticipated (pH was not specified in the publication). In neutral or basic media, where under ionised form, a higher value is expected than in acidic media.