Decan-4-olide

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

migrated information: read-across from supporting substance (structural analogue or surrogate)

Adequacy of study:

key study

Study period:

2012-03-01 to 2012-04-02

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Remarks:

The study was conducted according to an internationally recognised guideline. Purity of the test substance is specified (with certificate of analysis). Therefore full validation applies. Read-across is justified as data is available for an analogue with only one carbon less in the branched chain length.

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

flask method

Specific details on test material used for the study:

Sample storage: room temperature in the dark

Water solubility:

2.18 g/L

Loading of aqueous phase:

6.5 g/L

Temp.:

20 °C

pH:

6.7 - 6.8

Sample number	Time (days) at 20°C	Concentration (g/L)	Mean concentration (g/L)	pH
1A, 1B	1	2.16 - 2.16	2.16	6.7 - 6.7
2A, 2B	2	2.17 - 2.16	2.16	6.8 - 6.7
3A, 3B	3	2.30 - 2.15	2.23	6.7 - 6.7

The water solubility was determined as the mean of all samples: 2.18 +/- 0.06 g/L (SD = 2.8%)

The detector calibration was found to be linear over the range 0 to 1200 mg/l of standard solutions in mobile phase with a regression coefficient of 1.0000.

There were no significant peaks in the chromatograms of blank control samples, whilst a mean recovery of approximately 101% of gamma-Nonalactone from fortified control samples was achieved and deemed to be acceptable.

Conclusions:

Interpretation of results (migrated information): soluble (1000-10000 mg/L)

Executive summary:

Read-across for (gamma)-Decalactone is justified as data is available for an analogue with only one carbon less in the branched chain length.

Following the OECD flask method, water solubility of the substance was measured at 20°C, with HPLC-UV analysis. Duplicate analysis at 24, 48 and 72h were constant, so the mean value of 2.18 g/L was retained.

Reference 2

Endpoint:

water solubility

Type of information:

migrated information: read-across from supporting substance (structural analogue or surrogate)

Adequacy of study:

key study

Study period:

2008-01-25 to 2008-02-08

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study with acceptable restrictions

Remarks:

The study was conducted according to an internationally recognised method, and under GLP. Purity of the test substance is known. Therefore validation applies, with the restrictions that impurities are not specified, concentrations were determined versus a single calibration point, and pH decreased significantly at 72h. Read-across is justified as data is available for an analogue with only one carbon more in the branched chain length.

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Version / remarks:

(1995)

GLP compliance:

yes (incl. QA statement)

Type of method:

flask method

Specific details on test material used for the study:

Storage conditions: room temperature, in the dark, under nitrogen.
The test material was used under non-actinic light sources only, and was not exposed to natural or artificial daylight during this study.

Water solubility:

0.158 g/L

Loading of aqueous phase:

1 g/L

Temp.:

20 °C

pH:

5.8 - 7.2

Preliminary test

The preliminary estimate of water solubility was 0.160 g/L.

Definitive test

The concentration (g/L) of test material in the sample solutions is shown in the table below:

Sample number	Time shaken at ca 30°C(hours)	Time equilibrated at 20°C(hours)	Concentration(g/L)	Solution pH
1	24	24	0.152	7.2
2	48	24	0.158	7.0
3	72	24	0.163	5.8

Mean concentration: 0.158 g/L at 20.0 +/-0.5°C

Discussion

The water solubility has been calculated using the three main isomers of the test material (information provided by the sponsor). Recoveries of analysis (in triplicate) were undertaken at a nominal concentration of 1 mg/L and produced a mean recovery of 98.4%.

The preliminary water solubility test indicated that the column elution method should have been performed as the solubility was less than 1x10^-2 g/L. However, due to the physical nature of the test material, it was not possible to use this method; experience has shown that liquid test materials coated onto glass beads cause these beads to adhere together forming a plug within the column and thus preventing water circulation.

Conclusions:

Interpretation of results (migrated information): moderately soluble (100-1000 mg/L)

Executive summary:

Read-across for (gamma)-Decalactone is justified as data is available for an analogue with only one carbon more in the branched chain length.

According to OECD flask method, water solubility of the substance was measured at 20°C, with GC-FID analysis. Results at 24, 48 and 72h were considered to be constant, so the mean value of 158 mg/L was retained.

Description of key information

Result interpolated form experimental data on analogues.

The substance is considered as soluble.

The saturated solution is expected to have neutral pH.

Key value for chemical safety assessment

Water solubility:

1.26 g/L

at the temperature of:

20 °C

Additional information

No data is available for the substance itself, however fully reliable experimental key studies are available for two analogues with respectively only one carbon less and one more in the branched chain length. The water solubility of the test substances, measured according to the OECD flask method, was 2.18 and 0.158 g/L for (gamma)nona- and (gamma)undeca-lactone. For the parent compound, the result can be calculated considering a fragment approach, based on -CH2- group increment: the measured values were converted in molar solubility, respectively 13.95 and 0.86 mmol/L (taking into account MW of 156.23 and 184.28 g/mol), leading to an interpolated value of 7.41 mmol/L, or 1.26 g/L (MW = 170.25 g/mol) for (gamma)decalactone. This value will be retained as key data for purpose of CSA.