Dodecanoic acid, ester with 1,2,3-propanetriol

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

weight of evidence

Study period:

30-May-2016 to 07-Jun-2016

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study with acceptable restrictions

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

GLP compliance:

no

Type of method:

column elution method

Remarks on result:

other: The water solubility could not be determined.

Study results

 

The determined ratio of glycerides in the different samples a) hazy supernatant, b) residue and c) test item are summarised in the table below:

	Hazy Supernatant [%]	Residue [%]	Test Item [%]
C12-Monoglyceride	86.0	32.4	68.3
C12-Diglyceride	13.3	59.5	27.2
C12-Triglyceride	0.8	8.2	4.5

Impurities of the samples were excluded to give the ratio of glycerides.

The investigated test solutions were not clear but hazy due to dispersed material, which could not be removed by centrifugation or filtration. Due to this fact it is not possible to determine the water solubility of the test item according the OECD Guideline 105.

The water solubility determination took place at 20 °C.

Reference 2

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study with acceptable restrictions

Qualifier:

according to guideline

Guideline:

other: ISO 304

Principles of method if other than guideline:

Water solubility is derived from surface tension measurements

GLP compliance:

no

Type of method:

other: ISO 304

Water solubility:

6 mg/L

Temp.:

20 °C

Remarks on result:

other: CMC = 6.0E-4 %w/w

No information is given on pH.

Reference 3

Endpoint:

water solubility

Type of information:

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

Remarks:

Summary of available data used for the endpoint assessment of the target substance.

Adequacy of study:

weight of evidence

Justification for type of information:

refer to analogue justification provided in IUCLID section 13

Reason / purpose for cross-reference:

read-across source

Reason / purpose for cross-reference:

read-across source

Water solubility:

6 mg/L

Temp.:

20 °C

Remarks on result:

other: CMC = 6.0E-4 %w/w

Water solubility:

< 1.63 µg/L

Temp.:

20 °C

pH:

6.3

No information is given on pH.

Conclusions:

The water solubility of this substance was deduced from the measurement of similar substances.
2,3-dihydroxypropyl laurate (CAS 142-18-7) is a mono-constituent, C12, monoester. The water solubility was determined to be 6.0 mg/L at 20 °C.
Glycerol tristearate (CAS 555-45-3) is a mono-constituent, C14, triester. The water solubility was determined to be < 1.63E-03 mg/L at 20 °C.
The target substance is a UVCB, C12, mono, di and triester.

For analogue substances with the same structural backbone water solubility is a property where increasing chain length leads to decreasing solubility. Therefore, the water solubility for the target substance can be deduced to be > 1.63E-03 mg/L at 20 °C and < 6.0 mg/L at 20 °C.

Reference 4

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

Aug 16 - 23, 2016

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study with acceptable restrictions

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

GLP compliance:

no

Type of method:

column elution method

Key result

Water solubility:

< 1.63 µg/L

Temp.:

20 °C

pH:

6.3

Quantitative determination of the analyte:

Flow rate [mL/h]	Fraction No.	Volume of combined fractions [mL]	IS [µg/L]	Solubility of test item [µg/L]
12.5	1 (1-2)	20	105.2	1.63
	2 (3-4)	20	105.2	1.42
	3 (5-6)	20	105.2	1.32
	4 (7-8)	20	105.2	1.20
	5 (9-10)	20	105.2	0.86
	6 (11-12)	20	105.2	0.73
	7 (13-14)	20	105.2	0.67
	8 (15-16)	20	105.2	0.69
6.25	1 (1-2)	20	105.2	n.d.
	2 (3-4)	20	105.2	n.d.
	3 (5-6)	20	105.2	n.d.
	4 (7-8)	20	105.2	0.32
	5 (9-10)	20	105.2	0.43
	6 (11-12)	20	105.2	0.47
	7 (13-14)	20	105.2	n.d.
	8 (15-16)	20	105.2	n.d.

Determination of the water solubility of the test item at flow rates of 12.5 mL/h and 6.25 mL/h yielded values in range of 0.67 µg/L to 1.63 µg/L. At a flow rate 6.25 mL/h the indicated values are below the lowest calibration level. In contradiction to the OECD 105 the concentrations differ by more than ±30 %. This is, however, due to the low solubility of the test item. Therefore, a larger difference has to be regarded acceptable.

Dynasan 114 has water solubility ranges from <0.5 µg/L – 1.63 µg/L.

Description of key information

Due to the properties of the substance the water solubility could not be determined in a reliable study using the column elution method, OECD 105.

Values of < 1.63E-03 mg/L and < 6.0 mg/L at 20 °C were determined by read-across from similar substances (determined from the critical micelle concentration (CMC) or according to OECD 105.

Additional information

The water solubility of this substance was deduced from the measurement of similar substances.

2,3-dihydroxypropyl laurate (CAS 142-18-7) is a mono-constituent, C12, monoester. The water solubility was determined to be 6.0 mg/L at 20 °C.

Glycerol tristearate (CAS 555-45-3) is a mono-constituent, C14, triester. The water solubility was determined to be < 1.63E-03 mg/L at 20 °C.

The target substance is a UVCB, C12, mono, di and triester.

For analogue substances with the same structural backbone water solubility is a property where increasing chain length leads to decreasing solubility. Therefore, the water solubility for the target substance can be deduced to be > 1.63E-03 mg/L at 20 °C and < 6.0 mg/L at 20 °C.