Octadecan-1-ol, ethoxylated

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

supporting study

Study period:

19 - 27 Oct 2011

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study with acceptable restrictions

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

GLP compliance:

no

Type of method:

column elution method

Water solubility:

< 0.1 mg/L

Temp.:

20 °C

pH:

6.5

	Sample	Sampling time [mL]	pH	Concentration [mg/L]
Run 1: Flow rate 25 mL/h	1	20	6.5	< 0.1
	2	40	6.5	< 0.1
	3	60	6.5	< 0.1
	4	80	6.5	< 0.1
	5	100	6.5	< 0.1
	6	120	6.5
	Mean value samples 1 - 5			< 0.1
Run 2: Flow rate 25 mL/h	1	20	6.5	< 0.1
	2	40	6.5	< 0.1
	3	60	6.5	< 0.1
	4	80	6.5	< 0.1
	5	100	6.5	< 0.1
	6	120	6.5	< 0.1
	Mean value samples 1-6			< 0.1
Mean of all concentration values:				< 0.1

 

Due to the detection principle (ELSD), the ratio between concentration and peak area can be described by a polynomic not linar function over the whole calibration range from 1.141 – 15.94 µg/mL (R²=1.000).

In course of recovery experiment, an average recovery rate of 64% was determined.

Reference 2

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

8 Apr 2020 - 8 Feb 2021

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

GLP compliance:

yes

Type of method:

column elution method

Water solubility:

< 5 µg/L

Temp.:

20 °C

pH:

6.3

Remarks on result:

other: below the detection limit of the analytical method

Preliminary test:

Experiment	Water [mL]	Test Item [mg]	Result
A	2.0	91.98	Hazy mixture, 2 phases
B	2.0	3.71	Hazy mixture
C	8.0	1.64	Hazy mixture
D	25	1.05	Slight hazy mixture
E	100	1.96	Slight hazy mixture

Based on these results, the column elution method was considered suitable for the determination of the water solubility of the test item.

Main test results

The concentrations of the test item in different test solutions were calculated automatically using the equation of the calibration curve. The results are shown in the following table (pH = 6.3):

Flow rate (mL/h)	Fraction No. (combined aliquots)	Concentration of the test item (µg/L)
12.5	1(1-2)	< 5
	2(3-4)	< 5
	3(5-6)	< 5
	4(7-8)	< 5
	5(9-10)	< 5
	6(11-12)	< 5
	7(13-14)	< 5
	8(15-16)	< 5
6.25	1(1-2)	< 5
	2(3-4)	< 5
	3(5-6)	< 5
	4(7-8)	< 5
	5(9-10)	< 5
	6(11-12)	< 5
	7(13-14)	< 5
	8(15-16)	< 5

In each fraction, the concentration of the test item is below the detection limit of the analytical method.

Reference 3

Endpoint:

water solubility

Type of information:

mixture rules calculation

Adequacy of study:

supporting study

Study period:

2012

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

QSAR prediction

Principles of method if other than guideline:

Calculations were performed for the linear free alcohol and ethoxylated alcohols (AE) with ethoxylation degree of 1 and 3, respectively, using EPISuite v4.10, WATERNT v1.01 est (estimate from fragments). In order to derive a single value for risk assessment, the various calculated vapour pressure values were weight-averaged using normalized values for composition (linear free alcohol and C18 AE).

GLP compliance:

no

Type of method:

other: QSAR

Water solubility:

0.015 mg/L

Temp.:

25 °C

Remarks on result:

other: weight-averaged value

Individual calculated values for water solubility (taken from the EPIsuite v 4.10 report, 2012)

 

structure	SMILES notation used in calculation	EPI water sol. calc. [mg/L]
Alcohol, C18	CCCCCCCCCCCCCCCCCCO	0.006793
Alcohol ethoxylate, C18, 1 EO	CCCCCCCCCCCCCCCCCCOCCO	0.012535
Alcohol ethoxylate, C18, 3 EO	CCCCCCCCCCCCCCCCCCOCCOCCOCCO	0.040409

 

Mean calculated values for water solubility for each ‘sub’-group

	Mean calc. water sol. [mg/L]
Free alcohol	0.006793
C18-EO (avg of 1EO and 3EO)	0.026472

 

Result:

Weight-averaged water solubility of the whole substance based on normalized composition: 0.0153 mg/L.

QSAR result; pH is not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Conclusions:

Interpretation of results: insoluble (< 0.1 mg/L)

Description of key information

key value: < 0.05 µg/L at 20 °C, pH = 6.3 (OECD 105, column elution method)

experimental value: < 0.1 mg/L at 20 °C, pH=6.7 (EU Method A.6, column elution method)
estimated by calculation (based on fragments, weight-averaged): 0.0153 mg/L at 25 °C (EPIsuite v4.10, WATERNT v 1.01 est)

Key value for chemical safety assessment

Water solubility:

0.05 µg/L

at the temperature of:

20 °C

Additional information

The water solubility of the substance was determined twice with the column elution method according to EU Method A.6. Although in the earlier experiment solid phase extraction was performed prior to sample analysis with HPLC-ELSD in order to increase sensitivity of detection, the resulting sensivity was not quite satisfactory, and the experiment was newly performed.

The water solubility of the substance was also estimated through calculation based on EPIsuite v 4.10, WATERNT v 1.01 est. The water solubility values for individual constituents of the substance was estimated based on fragments and a weighting based on normalized composition was applied to derive a water solubility value for the whole substance.