Reaction mass of 2-octyldodecyl 2-hydroxypropanoate, 2-Octyldodecan-1-ol and 2-octyldodecyl 2-[(2-hydroxypropanoyl)oxy]propanoate

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

August 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 limited documentation / justification

Justification for type of information:

1. SOFTWARE
EPI suite 4.1, US EPA. 2011: Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.10. United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
kowwin v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(O)C(=O)OC(C)C(=O)OC(CCCCCCCCCCC)CCCCCCCC
CCCCCCCCCCCCC(CCCCCCC)OC(=O)C(C)O
CCCCCCCCCCCCC(O)CCCCCCC


4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Software and Model described in "Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals, ECHA, 2008"

5. APPLICABILITY DOMAIN
Software and Model described in "Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals, ECHA, 2008"

6. ADEQUACY OF THE RESULT
Water solubility values are derived for the three components of this multi-constituent substance.
The results indicate a range of possible water solubility for the substance.

Qualifier:

no guideline followed

Principles of method if other than guideline:

The water solubility of the three components of Salacos 13 are calculated using the well established software epiweb 4.1

GLP compliance:

no

Type of method:

other: calculation

Specific details on test material used for the study:

theoretical calculation, only molecular formula/SMILES-codes of constituents used:
Component 1: 2-Octyldodecan-1-ol, CCCCCCCCCCCCC(O)CCCCCCC
Component 2: 2-Octyldodecyl 2-hydroxypropanoate, CCCCCCCCCCCCC(CCCCCCC)OC(=O)C(C)O
Component 3: 2-Octyldodecyl 2-[(2-hydroxypropanoyl)oxy]propanoate, CC(O)C(=O)OC(C)C(=O)OC(CCCCCCCCCCC)CCCCCCCC

Key result

Water solubility:

ca. 0.002 mg/L

Conc. based on:

other: constitunt CCCCCCCCCCCCC(O)CCCCCCC

Temp.:

25 °C

pH:

7

Key result

Water solubility:

ca. 0.001 mg/L

Conc. based on:

other: constituent O=C(OC(CCCCCCCCCCCC)CCCCCCC)C(C)O

Temp.:

25 °C

pH:

7

Key result

Water solubility:

ca. 0 mg/L

Conc. based on:

other: constituent CC(OC(=O)C(C)O)C(=O)OC(CCCCCCC)CCCCCCCCCCCC

Temp.:

25 °C

pH:

7

Details on results:

The used calculation does not regard effects of acidic or basic media, therefore assumption for pH is made to be pH = 7.

Output of WSKOW for the components of Salacos 13

 

Component 1: 2-Octyldodecan-1-ol

Water Sol: 0.001745 mg/L   SMILES : CCCCCCCC(O)CCCCCCCCCCCC CHEM  : MOL FOR: C20 H42 O1 MOL WT : 298.56 ---------------------------------- WSKOW v1.42 Results ------------------------ Log Kow (estimated) : 8.63 Log Kow (experimental): not available from database Log Kow used by Water solubility estimates: 8.63   Equation Used to Make Water Sol estimate:   Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction       (used when Melting Point NOT available)        Correction(s):        Value      --------------------  -----       Alcohol, aliphatic   0.510     Log Water Solubility (in moles/L) : -8.233   Water Solubility at 25 deg C (mg/L): 0.001745

 

Component 2: 2-Octyldodecyl 2-hydroxypropanoate

Water Sol: 0.0007025 mg/L   SMILES : O=C(OC(CCCCCCCCCCCC)CCCCCCC)C(C)O CHEM  : MOL FOR: C23 H46 O3 MOL WT : 370.62 ---------------------------------- WSKOW v1.42 Results ------------------------ Log Kow (estimated) : 8.58 Log Kow (experimental): not available from database Log Kow used by Water solubility estimates: 8.58   Equation Used to Make Water Sol estimate:   Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction       (used when Melting Point NOT available)        Correction(s):        Value      --------------------  -----       Alcohol, aliphatic   0.510     Log Water Solubility (in moles/L) : -8.722   Water Solubility at 25 deg C (mg/L): 0.0007025

 

 

 

Component 3: 2-Octyldodecyl 2-[(2-hydroxypropanoyl)oxy]propanoate

Water Sol: 0.0002722 mg/L   SMILES : CC(OC(=O)C(C)O)C(=O)OC(CCCCCCC)CCCCCCCCCCCC CHEM  : MOL FOR: C26 H50 O5 MOL WT : 442.69 ---------------------------------- WSKOW v1.42 Results ------------------------ Log Kow (estimated) : 8.54 Log Kow (experimental): not available from database Log Kow used by Water solubility estimates: 8.54   Equation Used to Make Water Sol estimate:   Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction       (used when Melting Point NOT available)        Correction(s):        Value      --------------------  -----       Alcohol, aliphatic   0.510     Log Water Solubility (in moles/L) : -9.211   Water Solubility at 25 deg C (mg/L): 0.0002722

Conclusions:

The calculation of the water solubility of the three components of Salacos 13 using Epiweb 4.1
gave following results:
Component 1: 2-Octyldodecan-1-ol, Water Solubility at 25 deg C (mg/L): 0.001745
Component 2: 2-Octyldodecyl 2-hydroxypropanoate, Water Solubility at 25 deg C (mg/L): 0.0007025
Component 3: 2-Octyldodecyl 2-[(2-hydroxypropanoyl)oxy]propanoate, Water Solubility at 25 deg C (mg/L): 0.0002722

Reference 2

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

weight of evidence

Study period:

28. July - 13. October 2017

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

study well documented, meets generally accepted scientific principles, acceptable for assessment

Reason / purpose for cross-reference:

reference to other study

Qualifier:

no guideline followed

Principles of method if other than guideline:

Analytical determination of test substance in aqueous medium for ecotoxicological testing is reported.
Determination was performed by DOC-Measurement.

GLP compliance:

yes (incl. QA statement)

Remarks:

with respect to performed OECD Guideline on ecotoxicology

Type of method:

other:

Specific details on test material used for the study:

SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material:
6-3-A
- Expiration date of the lot/batch:
03. March 2019
- Purity test date:
not stated

RADIOLABELLING INFORMATION (if applicable)
not applicable

STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material:
room temperature
- Stability under test conditions: assumed stable
- Solubility and stability of the test substance in the solvent/vehicle:
Water accommodated fraction used
- Reactivity of the test substance with the solvent/vehicle of the cell culture medium:
not applicable

Key result

Water solubility:

<= 1.7 mg/L

Conc. based on:

test mat. (dissolved fraction)

Loading of aqueous phase:

10 000 mg/L

Incubation duration:

48 h

Temp.:

20 °C

pH:

>= 7.6 - <= 7.9

Details on results:

Because only in the highest concentrated treatment test item was detected whilst no immobility
was observed, the determination of the results was based on the mean of the
measured DOC concentrations in the treatment 10 g/L and the carbon content of the test
item of 74.48 %.
The geometric mean of measured concentration was 1.7 mg/L

Conclusions:

During performance of Ecotoxicological testing, the concentration of test item in aqueous media was determined.
A loading rate of 10000 mg/L yielded a test item concentration of 1.7 mg/L

Description of key information

Calculation of water solubility of the three components of Salacos 13 resulted in a range of water solubility of 0.001745 - 0.0002722 mg/L. In the course of performance of an acute toxicity against aquatic invertebrate assay (OECD 202), the concentration of Test substance was determined by DOC measurement. A Loading rate of 10000 mg/L yielded a concentration

of 1.7 mg/L in the used aqueous medium (based on DOC and C-content of the substance). However, analytical verification of the test substance being dissolved is not available.

The test item Salacos 13 is a reaction mass of 2-Octyldodecan-1-ol (15 %), 2-Octyldodecyl 2-hydroxypropanoate (75 %) and 2-Octyldodecyl 2-[(2-hydroxypropanoyl)oxy]propanoate (10 %). The sponsor ordered the analytical determination of water solubility of the test item. As pre-test 1 g/L test item was stirred for one week at slow speed to avoid formation of micro-droplets at the phase boundary.

After one week the water phase was sampled using a stopcock at the lower end of the bottle, and measurement was performedusing a carbon analyser. The measured value was 0.087 mg/L dissolved organic carbon, compared to 0.083 mg/L dissolved organic carbon in a blank sample treated identically.

Other pre-tests in the test facility with 100 mg/L test item dissolved in acetonitrile/tetra­hydrofuran showed, thatthe test item is not detectable with HPLC/UV oreven with state-of-the-art LC/MS/MS systems (Waters Xevo TQ-S). Therefore the analytical determinations in aqueous media (with expected water solubility < 0.1 mg/L) is not feasible, even if enrichment methods with enrichment factors > 1000 were taken into consideration.

For chemical safety assessment, a threshold value of 0.1 mg/L at 25 °C should be used.

Key value for chemical safety assessment

Water solubility:

0.1 mg/L

at the temperature of:

25 °C