Alcohols, C12-14 (even numbered), propoxylated, aminated, ethoxylated

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

Start date of the experimental work: 23 August 2018 and Completion date of the experimental work: 31 October 2018.

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

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:

other: estimated method

Key result

Water solubility:

>= 0.064 - <= 7.095 mg/L

Conc. based on:

other: software estimation

Remarks on result:

other: software method (estimation)

Remarks:

results for the structure based on a C12 chain length and based on a C16 chain length.

1) Preliminary estimation

Mass of sample (mg)	Volume of water in which sample dissolves (ml)	Estimated solubility (g.L^-1)
1.80	1000	< 0.01

 Estimated Water Solubility (g.L^-1): < 1

Comments

During the estimation, 1.80 mg of the test material was added to 1000ml of water and shaken over a period of 24 hours.

 

Further investigation was performed by transferring 93.6mg of test material in to a 100 mL clear glass screw capped conical flask. 10 mL of water (concentration of 9360 mg/L) was added and the sample was sonicated for 5-10 minutes. Post sonication the sample was observed as white, cloudy solution indicating incomplete solubility.

An additional 90 mL of water was added to give a concentration of 936 mg/L. The solution remained as a cloudy solution. 10 mL of the 936 mg/L solution was transferred to a clean 100 mL clear glass screw capped conical flask and an additional 90 mL of water was added to give a concentration of 93.6 mg/L.

The solution remained cloudy. 10 mL of the 93.6 mg/L solution was transferred to a clean 100 mL clear glass screw capped conical flask and an additional 90 mL of water was added to give a concentration of 9.36 mg/L. The solution appeared to be almost clear, however a comparison against 100 mL of water in a 100 mL clear glass screw capped conical flask showed a slight amount of cloudiness.

A portion of the test material solution having a concentration of 936 mg/L was passed through a 0.2 µm filter. The solution remained as a cloudy solution.

It appears that it is not possible to obtain a clear solution by filtration.  

 

In order to obtain a greater degree of accuracy for the preliminary water solubility estimation, 100 mg of test material was transferred to a 1L volumetric flask and made up to volume with HPLC grade water. The sample was sonicated for 20 minutes to give a consistent cloudy off white / light yellow solution. Using volumetric pipettes 10, 5, 4, 2 and 1 mL of the 100mg/L solution were transferred to 100 mL volumetric flasks and made up to volume with HPLC grade water to give solutions at corresponding concentrations of 10, 5, 4, 2 and 1 mg/L. These solutions were placed under a microscope for further examination. However it was not possible to visually determine the differences between the solutions using the microscope. A visual comparison was made in 100 mL tall form beakers between the solutions. A slight cloudiness was observed in the 10 and 5 mg/L solutions, however no apparent difference was observed between the 4, 2, 1 mg/L solutions and a water blank. Based on a visual estimation of the water solubility, the test material is soluble at 4 mg/L.

Due to the probability of forming stable emulsion from prolonged shaking of a material with characteristics similar to the test material it was extremely difficult to establish the estimated solubility.

Preliminary estimation

Due to the nature of the test material the preparation of a saturated solution in water suitable for analysis by HPLC was not possible.

In accordance with test guidance and with the approval of the Sponsor, prediction software was used for the determination of the water solubility.

The analysis data indicates that the test material consists mainly of the C12 to C14 homologues, however the composition and purity data would allow for the presence of a few percent of the C16 homologue.

2) Software Estimation.

Test item Results for the Structure based on a C12 chain length

 

WSKOW v1.42:         7.095 mg.L^-1at 25°C

Wat Sol v1.01 (est)   1362.1 mg.L^-1at 20°C

Test item Results for the Structure based on a C16 chain length

 

WSKOW v1.42:         0.06445 mg.L^-1at 25°C

Wat Sol v1.01 (est)   10.727 mg.L^-1at 20°C

 

The theoretical results based on the Wat Sol v1.01 (est) appears to give results that are significantly different to the results obtained practically. From the chemical structure it is unlikely the test material would undergo significant hydrolysis to give any fragments therefore the theoretical water solubility results have been reported as range based on the WSKOW v1.42 estimations for the C12 and C16 homologue structures:

Result : 0.06446 – 7.095 mg.L^‑1(estimated)

Conclusions:

The water solubility of the test item was found to be in the range between 0.06446 – 7.095 mg/L (estimated method)

Executive summary:

The test is conducted to determine the saturation mass concentration of the substance in water at a given temperature.

The test is conducted in accordance with the procedure described in EU Regulation (EC) 440/2008, Annex Part A test A.6 and OECD Test Guideline 105.

Result : 0.06446 – 7.095 mg /L (estimated)

Description of key information

The test is conducted in accordance with the procedure described in EU Regulation (EC) 440/2008, Annex Part A test A.6 and OECD Test Guideline 105.

Result: 0.06446 – 7.095 mg.L (estimated)