Alcohols, C16-18, ethoxylated

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:

27 Jan - 26 Feb 2020

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:

no

Type of method:

column elution method

Water solubility:

< 110 µg/L

Temp.:

20 °C

pH:

6.2

Remarks on result:

other: below the detection limit of the analytical method

Preliminary test:

Experiment	Water [mL]	Test Item [mg]	Result
A	2.0	105.1	Hazy mixture
B	2.0	9.3	Hazy mixture
C	8.0	1.0	Slight hazy mixture
D	25	1.11	Slight hazy mixture
E	100	1.5	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 = 6.2):

Flow rate (mL/h)	Fraction No. (combined aliquots)	Concentration of the test item (µg/L)
25.0	1(1-2)	< 110
	2(3-4)	< 110
	3(5-6)	< 110
	4(7-8)	< 110
	5(9-10)	127.0
	6(11-12)	< 110
	7(13-14)	< 110
	8(15-16)	< 110
12.5	1(1-2)	< 110
	2(3-4)	< 110
	3(5-6)	< 110
	4(7-8)	< 110
	5(9-10)	< 110
	6(11-12)	128.5
	7(13-14)	< 110
	8(15-16)	< 110

In most of the fractions, the concentration of the test item is below the detection limit of the analytical method. In two fractions, where the test item was detected, it was likely due to droplets breaking through the column. For this reason, these values are not considered as valid results.

Reference 2

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; WATERNT calculation, weight average

Qualifier:

no guideline followed

Principles of method if other than guideline:

Calculations were performed for the linear free alcohols 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 (free alcohols, C16 AE and C18 AE).

GLP compliance:

no

Type of method:

other: QSAR

Water solubility:

0.04 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, C16	CCCCCCCCCCCCCCCCO	0.0722
Alcohol, C18	CCCCCCCCCCCCCCCCCCO	0.00679
Alcohol ethoxylate, C16, 1 EO	OCCOCCCCCCCCCCCCCCCC	0.1354
Alcohol ethoxylate, C18, 1 EO	OCCOCCCCCCCCCCCCCCCCCC	0.01254
Alcohol ethoxylate, C16, 3 EO	OCCOCCOCCOCCCCCCCCCCCCCCCC	0.4458
Alcohol ethoxylate, C18, 3 EO	OCCOCCOCCOCCCCCCCCCCCCCCCCCC	0.04041

 

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

	Mean calc. water sol. [mg/L]
Free alcohols (avg of C16 and C18)	0.03950
C16-EO (avg of 1EO and 3EO)	0.2906
C18-EO (avg of 1EO and 3EO)	0.02647

 

Result:

Weight-averaged water solubility of the whole substance based on normalized composition: 0.0399 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 (migrated information): insoluble (< 0.1 mg/L)

Reference 3

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

supporting study

Study period:

2011-12-07

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study with acceptable restrictions

Qualifier:

according to guideline

Guideline:

other: ASTM E 1148-02

Type of method:

flask method

Water solubility:

8 mg/L

Temp.:

21

pH:

>= 6 - <= 7

Remarks on result:

other: application of appr. 950 mg/L

Water solubility:

6 mg/L

Temp.:

21 °C

pH:

>= 6 - <= 7

Remarks on result:

other: application of appr. 220 mg/L

	Sample 1	Sample 2	Sample 3	Sample 4	Sample 5	Sample 6
Weight / mg	150	142	138	34	32	33
Volume of water / mL	150	150	150	150	150	150
Temperature of dissolution / °C	30 ± 1	30 ± 1	30 ± 1	30 ± 1	30 ± 1	30 ± 1
Duration of dissolution / h	24	48	72	24	48	72
Conditioning temperature / °C	20	20	20	20	20	20
pH	6-7	6-7	6-7	6-7	6-7	6-7
DOC concentration / mg/L	8	7	8	5	10	4
Average concentration at 900 – 1000 mg/L / mg/L	8
Average concentration at 210 - 230 mg/L/ mg/L				6
Standard deviation / mg/L	± 1			± 3
Maximum difference (48 and 72 hour)	± 12.5%			± 50%

Description of key information

Experimental value: < 110 µg/L at 20 °C, pH 6.2 (OECD 105, column elution method)

Experimental value: 6 -8 mg/L at 21 °C, pH 6 -7 (ASTM E 1148 -02, flask method)
Value estimated by calculation (based on fragments, weight-averaged): 39.9 µg/L (EPIsuite v4.10, WATERNT v 1.01 est)

Key value for chemical safety assessment

Water solubility:

110 µg/L

at the temperature of:

20 °C

Additional information

The water solubility of the substance was determined in accordance with the OECD Guideline 105, using column elution method.

In an earlier experiment, according to ASTM E 1148 -02 (flask method), the values of 6 mg/L and 8 mg/L at 21 °C, pH 6 -7, were reported for loadings of 220 and 950 mg/L, respectively.

The water solubility of the substance was also estimated through calculation based on EPIsuite v 4.10, WATERNT v 1.01. The water solubility values for individual constituents of the substance were estimated based on fragments and a weighting based on normalized composition was applied to derive a water solubility value for the whole substance. The result is in a good agreement with experiment.