Propane-1,2,3-triyl trinonan-1-oate

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:

2018

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)

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

GLP compliance:

yes

Remarks:

The UK GLP Regulations (Statutory Instrument 1999 No. 3106, as amended by Statutory Instrument 2004 No. 994) · OECD Principles of GLP (as revised in 1997), ENV/MC/CHEM(98)17 · EC Commission Directive 2004/10/EC of 11 February 2004

Type of method:

flask method

Key result

Water solubility:

0.093 mg/L

Conc. based on:

test mat.

Temp.:

20 °C

pH:

ca. 6.7

Details on results:

Preliminary Assessment
In Envigo Study Number XY80BY, the water solubility was determined to be less than or equal to 4.97 x 10-3 gTOC/L (total organic carbon) of solution at 20.0 ± 0.5 °C.
Definitive Test
Typical chromatography is presented in Appendix 1.
The mean peak areas relating to the standard and sample solutions are shown in the table herein below.

 

Solution	Mean Peak Area
Standard 0.100 mg/l	1.646 x 10^3
Standard 0.250 mg/l	2.865 x 10^3
Standard 0.500 mg/l	6.034 x 10^3
Standard 1.00 mg/l	1.272 x 10^4
Standard 1.00 mg/l	1.650 x 10^4
Standard 2.00 mg/l	3.198 x 10^4
Standard 5.00 mg/l	9.813 x 104
Matrix blank	None detected
Sample 1A	4.196 x 10^4
Sample 1B	4.674 x 10^4
Sample 2A	1.447 x 10^4
Sample 2B	1.456 x 10^4
Sample 3A	1.253 x 10^4
Sample 3B	1.228 x 10^4

According to the calibration curve, the concentration (mg/L) of test item in the sample solutions is shown in the following table

Sample Number	Time Shaken at about 30°C (hours)	Concentration (g/l)	Solution pH
1	72	2.65 x 10^-4	7.1
2	48	1.00 x 10^-4	6.8
3	24	8.68 x 10^-5	6.7

Mean concentration : 9.34 x 10^-5 g/L at 20.0 ± 0.5 ºC (Samples 2 and 3)

Range : 8.68 x 10^-5 to 1.00 x 10^-4 g/L

Standard Deviation : 9.34 x 10^-6 g/L

Conclusions:

TThe water solubility of Glyceryl Tripelargonate to be 9.34 x 10-5 g/L of solution at 20.0 ± 0.5 °C., using the flask method, designed to be compatible with Method A.6 Water Solubility of Commission Regulation (EC) No 440/2008
of 30 May 2008 and Method 105 of the OECD Guidelines for Testing of Chemicals, 27 July 1995.

Reference 2

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

2018

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:

The water solubility is calculated with a QSAR based on a Fragment constant approach. In this approach a molecule is divided in distinct atoms/fragments; For each fragment (depending on the neighbouring groups) a coefficient value is calculated and used to obtain the substance water solubility.

Qualifier:

according to guideline

Guideline:

other: WATERTN

Version / remarks:

v1.01 est

Deviations:

not applicable

Principles of method if other than guideline:

The water solubility is calculated with a QSAR based on a Fragment constant approach. In this approach a molecule is divided in distinct atoms/fragments; For each fragment (depending on the neighbouring groups) a coefficient value is calculated and used to obtain the substance water solubility.

Type of method:

other: Qsar

Key result

Water solubility:

0 mg/L

Conc. based on:

test mat.

Temp.:

25 °C

Details on results:

Water Sol (v1.01 est): 6.9601e-007 mg/L

SMILES : CCCCCCCCC(=O)OCC(OC(=O)CCCCCCCC)COC(=O)CCCCCCCC
CHEM :
MOL FOR: C30 H56 O6
MOL WT : 512.78
-------+-----+--------------------------------------------+----------+---------
TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+----------+---------
Frag | 3 | -CH3 [aliphatic carbon] |-0.3213 | -0.9638
Frag | 23 | -CH2- [aliphatic carbon] |-0.5370 |-12.3514
Frag | 1 | -CH [aliphatic carbon] |-0.5285 | -0.5285
Frag | 3 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 1.7272
Const | | Equation Constant | | 0.2492
-------+-----+--------------------------------------------+----------+---------
Log Water Sol (moles/L) at 25 dec C = -11.8673
Water Solubility (mg/L) at 25 dec C =6.9601e-007

                 

Conclusions:

The estimated water solubility is 6.9601E-7 @ 25°C

Description of key information

The water solubility of Glyceryl Tripelargonate has been determined to be 0,0934 mg/L of solution at 20.0 ± 0.5 °C, using the flask method, designed to be compatible with Method A.6 Water Solubility of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 105 of the OECD Guidelines for Testing of Chemicals, 27 July 1995.

Key value for chemical safety assessment

Water solubility:

0.093 mg/L

at the temperature of:

20 °C

Additional information

Another study is available on the same sample of glyceryl tripelargonate, it was carried out by the same laboratory using a TOC analyzer. The obtained results were too different from the calculated value with EPISUITE, probably due to some degradation (hydrolisis) reactions of the test item. This study was then diregarded and a new study, including a GC method validation, was ordered to ENVIGO.

Using EpiSuite v4.11, the water solubility was predicted to be 4.52 x 10^-10g/L (WSKOW v1.42) and 6.96 x 10^-10g/L (WaterNT v1.01), both at 25 °C.

According to the Certificate of analysis of the tested sample, it must be noted that the test item contains 1.97% of glyceryl dipelargonate impurity.

As capillary-GC is high resolution and the glyceryl dipelargonate will have a significantly different boiling point to the tripelargonate test item, it is clear that the test item peak noted in the standards and samples is a single, pure peak for tripelargonate. With regard to the glyceryl dipelargonate impurity, this will be somewhat more polar than the tripelargonate test item, and will be somewhat more water-soluble.  As such, it is likely that the dipelargonate impurity could be acting as a surfactant, aiding the solubility of the tripelargonate.