Methyl 12-hydroxyoctadecanoate

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2017 March

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps.

Qualifier:

according to guideline

Guideline:

other: (Q)SAR WSKOW

Version / remarks:

U.S. EPA EPI-Suite WSKOW v1.42

Principles of method if other than guideline:

Estimated data are obtained from a reliable (Q)SAR program (U.S. EPA EPI-Suite WSKOW v1.42).

GLP compliance:

no

Type of method:

other: (Q)SAR

Key result

Water solubility:

0.09 mg/L

Conc. based on:

test mat.

Incubation duration:

24 h

Temp.:

25 °C

pH:

7

Water Sol from Kow (WSKOW v1.42) Results:

========================================

Water Sol: 0.08994 mg/L

SMILES : O=C(OC)CCCCCCCCCCC(O)CCCCCC

CHEM : Octadecanoic acid, 12-hydroxy-, methyl ester

MOL FOR: C19 H38 O3

MOL WT : 314.51

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow (estimated) : 6.69

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 6.69

Equation Used to Make Water Sol estimate:

Log S (mol/L) = 0.693-0.96 log Kow-0.0092(Tm-25)-0.00314 MW + Correction

Melting Pt (Tm) = 52.00 deg C (Use Tm = 25 for all liquids)

Correction(s): Value

-------------------- -----

Alcohol, aliphatic 0.424

Log Water Solubility (in moles/L) : -6.544

Water Solubility at 25 deg C (mg/L): 0.08994

Conclusions:

The water solubility of the test substance was calculated to be 0.08994 mg/L using WSKOW v1.42 of Epi-Suite v4.11.

Reference 2

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2012 February 13

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

test procedure in accordance with national standard methods with acceptable restrictions

Justification for type of information:

Specification data long held by the manufacturer. Practical handling experience has not resulted in the questioning of the accuracy of this data.

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Principles of method if other than guideline:

Flask method or column elution method

GLP compliance:

no

Type of method:

other: not noted

Key result

Water solubility:

< 0.1 vol%

Conc. based on:

test mat.

Incubation duration:

24 h

Temp.:

25 °C

pH:

7

Remarks on result:

other: no data on duration or pH

Details on results:

low solubility in water. Less than 100 mg/100 ml or 1 g/L.

Conclusions:

The test substance demonstrated a water solubility less than 0.1% at 25 degrees C. The substance can therefore be considered insoluble.

Reference 3

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Justification for type of information:

Experimental data obtained from efforts to solubilise the test material in media for guideline OECD 301 B biodegradation study.

Qualifier:

according to guideline

Guideline:

other: OECD 301B

Version / remarks:

Ready Biodegradability: CO2 Evolution (Modified Sturm Test)

Qualifier:

according to guideline

Guideline:

other: International Standards Organisation (ISO) 10634, 1995. Guideline for the preparation and treatment of Poorly Water-Soluble organic compounds for the subsequent evaluation of their biodegradability in aqueous medium.

Principles of method if other than guideline:

Various methods were used to maximize the amount of test material in deionised water.

GLP compliance:

yes

Type of method:

other: high shear method/ultrasonication/mixing

Key result

Water solubility:

< 50 mg/L

Conc. based on:

test mat.

Temp.:

25 °C

pH:

7.4

Remarks on result:

other: not soluble in water

Details on results:

The following preliminary solubility/dispersibility work was performed in order to determine the most suitable method of preparation:

i) Ultrasonication: A nominal amount of test item (50 mg) was dispersed in 1 liter of deionized reverse osmosis purified water with the aid of shaking by hand for approximately 1 minute prior to ultrasonication for 30 minutes. This formed a clear colorless water column with particles and chunks of test item visible dispersed throughout.

ii) High Shear Mixing: A nominal amount of test item (50 mg) was dispersed in 1 liter of deionized reverse osmosis water and subjected to high shear mixing (approximately 7500 rpm, 30 minutes) and formed a slightly cloudy dispersion with many fine particles of test item visible dispersed throughout and a layer of foam on the surface.

This work confirmed that the test item was insoluble in water. Therefore the following additional solubility work was conducted to ascertain the best method to employ in the biodegradation test.

iii) Ultrasonication: A nominal amount of test item (50 mg) was dispersed in 400 mL of mineral media with the aid of ultrasonication for 15 minutes. The volume was then adjusted to a final volume of 3 liters with mineral media. This formed a clear colorless media column with chunks of test item visible on surface and at bottom of flask.

iv) High Shear Mixing: A nominal amount of test item (50 mg) was dispersed in 400 mL of mineral media with the aid of high shear mixing (approximately 7500 rpm, for 15 minutes). The volume was then adjusted to a final volume of 3 liters with mineral media. This formed a clear colorless media column with an oily layer of test item visible on the surface with a thin layer of foam. After 48 and 72 hours of magnetic stirring a cloudy dispersion was formed with many particles/globules of test item visible on the surface and dispersed throughout.

v) Preliminary Solution in a Volatile Solvent: The addition of a test item solvent stock to glass fibre filter paper was attempted. A nominal amount of test item (1000 mg) was dissolved in chloroform (10 mL) with the aid of ultrasonication for 2 minutes and formed a clear colorless solution. An aliquot (450 µL) of this solvent stock solution was dispensed to filter paper. The solvent was allowed to evaporate to dryness for approximately 15 minutes. The filter paper was then added to approximately 400 mL mineral medium and subjected to high shear mixing (approximately 7500 rpm, 5 minutes). The volume was then adjusted to 3 liters with mineral medium. This formed a cloudy dispersion with an oily layer of test item visible on the surface with a thin layer of foam. Particles of test item/filter paper were visible dispersed throughout. After 48 and 72 hours of magnetic stirring a very cloudy dispersion was formed with many particles/globules of test item visible on the surface and dispersed throughout. Particles of test item/filter paper were visible dispersed throughout.

vi) Preliminary Solution in a Non-Volatile, Non-Degradable Solvent: A nominal amount of test item (100 mg) was dispersed in silicone oil (10 mL) with the aid of shaking by hand for approximately 1 minute followed by ultrasonication for 15 minutes. A clear colorless solvent was formed with chucks of test item visible.

From the preliminary solubility work and following the recommendations of the International Standards Organisation (ISO 10634, (1995)) it was concluded that the best testable dispersion was found to be obtained when using the high shear mixing method of preparation (method iv).

The water solubility of the test material is substantially less than ___ mg/L.

Conclusions:

The water solubility of the test material was assessed using various methods including ultrasonication and high shear mixing, in preparation for a biodegradability study. It was found that solubility in deionized water was considerably less than 50 mg/L, resulting in a cloudy dispersion with small particles of test item visible throughout the water column.. The conclusion of the study is that the substance is not soluble in water, or is consistent with "poorly water-soluble".

Description of key information

Insoluble

Key value for chemical safety assessment

Water solubility:

0.09 mg/L

at the temperature of:

25 °C

Additional information

The test substance is insoluble in water. A point value of 0.08994 mg/L was estimated using WSKOW v1.42 of EPI-Suite v4.11. In a ready biodegradation study on the test substance, the water solubility of the test material was assessed using various standardized solubilisation methods including ultrasonication and high shear mixing. The "solution" was described as a cloudy dispersion with small particles of test item visible throughout the water column.  The conclusion of the study is that the substance is not soluble in water, or is consistent with "poorly water-soluble".