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Physical & Chemical properties

Water solubility

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Endpoint:
water solubility
Type of information:
other: Concentration analysis in test medium
Adequacy of study:
weight of evidence
Study period:
November 29, 2017, to March 21, 2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
study well documented, meets generally accepted scientific principles, acceptable for assessment
Qualifier:
no guideline followed
Principles of method if other than guideline:
The test item Ethyl Decanoate is a liquid insoluble in water. First a Water Accomodated Fraction was prepared at the loading rate of 100 mg/L and the saturated aqueous phase was then centrifuged. This water soluble fraction obtained after centrifugation was analysed for ethyl decanoate concentration. The analytical method is GC-MS and it was validated according to the EU guideline SANCO/3029/99 rev.4 (11/07/00).
GLP compliance:
yes (incl. QA statement)
Type of method:
other: see above
Specific details on test material used for the study:
SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material:
supplied by the sponsor, batch no. 17040569
- Expiration date of the lot/batch:
April 12, 2019
- Purity test date:
October 17, 2017

STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material:
Store at room temperature, in a cool, well-ventilated place. Store in original container.
- Stability under test conditions:
not stable in the test conditions (the substance concentrations decrease in the test medium)
- Solubility and stability of the test substance in the solvent/vehicle: insoluble in water and not stable in water
- Reactivity of the test substance with the solvent/vehicle of the cell culture medium: not applicable

TREATMENT OF TEST MATERIAL PRIOR TO TESTING
A saturation solution was prepared using the WAF approach according to OECD guidance n°23. A loading rate of 100 mg/L of the test item was applied by pipetting a volume of 176.5 µL of the test item and transferring it to a WAF bottle containing 1.5 L water. The WAF was prepared by stirring the water for 48 hours at room temperature (about 20°C). The water was stirred slowly to avoid bubble and foam formation using a star shape magnetic stirring bar.
After stirring, the saturated aqueous phase was taken out of the drain port. The first fraction (200 mL) was discarded. Approx. 600 mL were centrifuged at 15,000 x g for 15 minutes. Polypropylene tubes were used for centrifugation. After centrifugation, the centrifugation tubes were lancinated with a solid syringe - connected with a flexible tube - to purge the lower aqueous layer into a sample vessel. This aqueous solution served as highest test concentration with a nominal loading of 100 mg/L.
The concentration of ethyl decanoate in the prepared solutions was measured with an analytical method, GC-MS, validated according to the EU guideline SANCO/3029/99 rev.4 (11/07/00).
Key result
Water solubility:
0.43 mg/L
Conc. based on:
test mat. (dissolved fraction)
Loading of aqueous phase:
100 mg/L
Incubation duration:
48 h
Temp.:
20 °C
pH:
>= 8.3 - <= 9.5
Remarks on result:
other: concentration of saturation measured on the freshly prepared solutions.
Details on results:
The measured concentrations on the freshly prepared solutions corresponds to the concentration of saturation of ethyl decanoate in the medium of the daphnia reproduction test.

A loading rate of 100 mg/L of the test item ethyl decanoate was used to prepared a WAF and the soluble fraction was recovered and analysed with GC-MS. A concentration of 0.43 mg/L was obtained on the freshly prepared solutions and this value corresponds to the solubility of Ethyl decanoate in the test medium at 20°C and a pH arround 8.9.

Conclusions:
The concentration of saturation of Ethyl decanoate in the daphnia medium is 0.43 mg/L measured by CG-MS.
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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:
See "Any other information on results incl. tables" section for more details on the QSAR.
Principles of method if other than guideline:
This program (WSKOWWIN v1.42) estimates the water solubility (WSol) of an organic compound using the compounds log octanol-water partition coefficient (Kow).
GLP compliance:
no
Type of method:
other: QSARs
Key result
Water solubility:
3.5 mg/L
Conc. based on:
test mat.
Temp.:
25 °C
Remarks on result:
other: based on QSARs

SMILES : O=C(OCC)CCCCCCCCC

Validity of the model according to the OECD principles:

1. Defined endpoint:

Water solubility of an organic compound.

2. Unambiguous algorithm:

A dataset of 1450 compounds (941 solids, 509 liquids) having reliably measured water solubility, logKow and melting point was used as the training set for developing the new estimation algorithms for water solubility. Standard linear regressions were used to fit water solubility (as log S) with log Kow, melting point and molecular weight (MW).

Residual errors from the initial regression fit were examined for compounds sharing common structural features with relatively consistent errors. On that basis, 12 compound classes were initially identified and added to the regression to comprise a multi-linear regression including log Kow, melting point and/or molecular weight plus 12 correction factors. Each correction factor is counted a maximum of once per structure [if applicable], no matter how many times the applicable fragment occurs.

WSKOWWIN estimates water solubility for any compound with one of two possible equations. The equations are:

log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + ΣCorrections

log S (mol/L) = 0.693 - 0.96 log Kow - 0.0092(Tm-25) - 0.00314 MW + ΣCorrections

(where MW is molecular weight, Tm is melting point (MP) in deg C [used only for solids]) ...

Summation of Corrections (ΣCorrections) are applied as described in Appendix E. When a measured MP is available, that equation is used; otherwise, the equation with just MW is used.

3. Applicability domain:

Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that water solubility estimates are less accurate for compounds outside the MW range, water solubility range and log Kow range of the training set compounds. It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no correction factor was developed. These points should be taken into consideration when interpreting model results.

Range of water solubilities in the Training set (1450 compounds) :

Minimum = 4 x 10-7 mg/L (octachlorodibenzo-p-dioxin)

Maximum = completely soluble (various)

Range of Molecular Weights in the Training set:

Minimum = 27.03 (hydrocyanic acid)

Maximum = 627.62 (hexabromobiphenyl)

Range of Log Kow values in the Training set:

Minimum = -3.89 (aspartic acid)

Maximum = 8.27 (decachlorobiphenyl)

4.Appropriate measures of goodness of fit, robustness and predictivity:

WSKOWWIN estimates water solubility with one of two possible equations. When an experimental melting point is available, WSKOWWIN applies the equation containing both a melting point and the molecular weight (MW) parameters. In the absence of a melting point, the equation containing just the molecular weight is used to make the estimate. All compounds in the 1450 compound training set have known melting points or are known to be liquids at 25oC. The accuracy statistics for the two equations are as follows:

 

 Melt Pt + MW

MW only

 r2

 0.97

 0.934

 std deviation

 0.409

 0.585

 avg deviation

 0.313

 0.442

 

Training set estimation error:

within≤0.20 – 42.0%

within≤0.40 – 69.5%

within≤0.50 – 79.1%

within≤0.60 – 86.0%

within≤0.80 – 93.9%

within≤1.00 – 97.4%

The WSKOWWIN estimation equations were initially validated on two datasets of compounds that were not included in the model training. A relatively small dataset was tested that consisted of 85 compounds having experimental log Kow values, but no available melting points. Many compounds in the 85 compound test set decompose before melting and would theoretically have very high melting points (e.g. amino acids and compounds having multiple nitrogens). The accuracy statistics for the equation used by WSKOWWIN are:

 number  85
 r2  0.865
 std deviation 0.961
 avg deviation

0.714

A much larger dataset of 817 compounds was also tested. All 817 compounds had experimental melting points, but none of the 817 compounds had a reliable experimental log Kow. The log Kow values used for the validation-testing were estimated (primarily using the KOWWIN program available at that time); therefore, the water solubility estimates are based on estimates for log Kow. Typically, estimates based on estimates reduce estimation accuracy, but this type of validation can provide insight into the ability of the method. The accuracy statistics for this dataset are:

number  817
 r2  0.902
 std deviation 0.615
 avg deviation

0.480

Conclusions:
The water solubility of Ethyl decanoate is 3.5 mg/L calculated with the program EPISUITE, WSKOWWIN v1.42.
Executive summary:

The water solubility of Ethyl decanoate is 3.5 mg/L calculated with the program (WSKOWWIN v1.42) based on the log octanol-water partition coefficient. This model is validated and the substance Ethyl Decanoate fits its applicability domain

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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:
For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".
Principles of method if other than guideline:
This program (WATERNT v1.01) estimates the water solubility (WSol) of an organic compound at 25°C based only on its chemical structure.
GLP compliance:
no
Type of method:
other: QSARs
Key result
Water solubility:
4.5 mg/L
Conc. based on:
test mat.
Temp.:
25 °C
Remarks on result:
other: Based on QSARs
Conclusions:
The water solubility of Ethyl decanoate is 4.5 mg/L calculated with the program EPISUITE, WATERNT v1.01.
Executive summary:

The water solubility of Ethyl decanoate is 4.5 mg/L calculated with the program (WATERNT v1.01) which estimates the water solubility of an organic compound at 25°C based on its chemical structure. This model is validated and the substance Ethyl Decanoate fits its applicability domain.

Endpoint:
water solubility
Type of information:
read-across based on grouping of substances (category approach)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Read-across category
Justification for type of information:
See "Assessment reports" section 13 or "Categories" section for the justification and rationale document for category approach.
Key result
Water solubility:
< 1 mg/L
Conc. based on:
test mat.
Temp.:
20 °C
pH:
7

Table 1: Results from available key studies on the source substances of the category

Common name

CAS

Fatty acid chain length

 Type of alcohol

MW

Appareance

Water Solubility

Ethyl decanoate

110-38-3

C10

ethanol

200.32

Liquid

No data

Ethyl undecylenate

692-86-4

C11

ethanol

212.33

liquid

(Q)SAR: 1,5 mg/L at 25°C

Isopropyl laurate

10233-13-3

C12

Isopropanol

242,41

Liquid

Experimental result: <1 mg/L at 20 °C and pH7

Octyl octanoate

2306-88-9

C8

octanol(C8)

256,42

Liquid

Experimental result:
<0.05 mg/L at 20 °C
and pH 6.4-6.9

Isopropyl myristate

110-27-0

C14

Isopropanol

270,46

Liquid

Experimental result: <0.05 mg/L at 20 °C

Dodecanoic hexylester

34316-64-8

C12

Hexanol(C6)

284,49

Liquid

Experimental result:
<0.05 mg/L at 20 °C and pH 6.3- 6.5

Ethyl linoleate

544-35-4

C18:2

ethanol

308,5

Liquid

no data

Ethyl oleate

111-62-6

C18:1

ethanol

310.52

Liquid

no data

2-ethylhexyl laurate

20292-08-4

C12

2-Ethyl-Hexanol

312,53

Liquid

Experimental result:
0.00144 mg/L at
25 °C

Fatty acids, coco, 2-ethylhexyl esters

92044-87-6

C12-14

2-ethylhexanol

312.53 –
340.60

liquid

Experimental result:
<0.05 mg/L at 20 °C

The physical-chemical properties of the category members are similar or follow a regular pattern over the category. Several members of the category with low MW (242.41) like Isopropyl laurate to high MW (312-340) like Fatty acids, coco 2-ethylhexyl esters have been tested for their water solubility. They have shown water solubility less than 1 mg/L or less than 0.05 mg/L depending on the limit of detection of the analytical method. These similar results are related to the similarity of structures between the category members, and specifically to the length of fatty acid and alcohol chains, which confers hydrophobic properties when the chain length increases.

Isopropyl laurate is the closest substance to the target, which has been tested for its water solubility. So by analogy with Isopropyl laurate, the water solubility of the target substance was defined to be less than 1 mg/L at 20°C and Ethyl decanoate was considered to have a low water solubility.    

Conclusions:
Based on the available results obtained on the category members, the target substance Ethyl decanoate was considered to have a water solubility below 1 mg/L.

Description of key information

Based on the available results obtained on the category members, the values calculated with two QSARs and the concentrations of ethyl decanoate measured in freshly prepared saturated solutions in the daphnia reproduction test, it was considered the the target substance should have a water solubility below 1 mg/L.

Key value for chemical safety assessment

Water solubility:
1 mg/L
at the temperature of:
20 °C

Additional information

Justification and rationale of the category approach for Ethyl Caprate

This category group covers fatty acid chains linked to alcohols via an ester function. It includes mono-constituent substances and UVCB substances with varying fatty acid chain lengths from C8 to C18-unsaturated and alcohol types (including ethanol, isopropanol, octanol, hexanol and 2-ethylhexanol). This category group was made in order to provide sufficient information for physico-chemical, environmental, ecotoxicological and toxicological characterization of ethyl decanoate (CAS 110-38-3). Some data on the target substance of the category are available.

This category includes:

-       Target substance:

o       Ethyl decanoate (CAS 110-38-3)

-       Source substances:

o       Ethyl undecylenate (CAS 692-86-4)

o       Isopropyl laurate (CAS 10233-13-3)

o       Octyl octanoate (CAS 2306-88-9)

o       Isopropyl myristate (CAS 110-27-0)

o       Dodecanoic hexyl ester (CAS 34316-64-8)

o       Ethyl linoleate (CAS 544-35-4)

o       Ethyl oleate (CAS 111-62-6)

o       2-Ethylhexyl laurate (CAS 20292-08-4)

o       Fatty acids, coco, 2-ethylhexyl esters (CAS 92044-87-6)

Summary of available studies on source substances for the water solubility determination.

Several members of the category with low MW (242.41) like Isopropyl laurate to high MW (312-340) like Fatty acids, coco 2-ethylhexyl esters have been tested for their water solubility. They have shown water solubility less than 1 mg/L or less than 0.05 mg/L depending on the limit of detection of the analytical method. These similar results are related to the similarity of structures between the category members, and specifically to the length of fatty acid and alcohol chains, which confers hydrophobic properties when the chain length increases. Isopropyl laurate is the closest substance to the target, which has been tested for its water solubility. So by analogy with Isopropyl laurate, the water solubility of the target substance was defined to be less than 1 mg/L at 20°C.

In addition to this category approach, some QSARS have been performed to estimate the water solubility of Ethyl decanoate using the program (WSKOWWIN v1.42) based on the log octanol-water partition coefficient, and the program (WATERNT v1.01) based on the chemical structure. A water solubility of 3.5 mg/L and 1.5 mg/L were obtained respectively.

The last data was obtained from the analysis of the freshly saturated solutions used in the daphnia reproduction test which give the concentration of 0.43 mg/L measured with the GC-MS method validated according to the EU guideline SANCO/3029/99 rev.4 (11/07/00).

Taking into account these different results and their uncertainty, which is higher for QSARs data than for analysis performed on the target substance with a validated method, it seems reasonable to consider that the water solubility of Ethyl decanoate is < 1 mg/L.