Propylene didecanoate

Water solubility

Administrative data

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

key study

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:

1. SOFTWARE EpiSuite Version 4.1

2. MODEL (incl. version number) WSKOWWIN Version 1.42

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES: CCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCC
Although the substance is a multiconstituent substance, the two enantiomers of the material are represented by the same SMILES notation. As the models are based on the fragments (organic functional groups) and the molecular weight, which is the same for both enantiomers.

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
A dataset of 1450 compounds (941 solids, 509 liquids) having reliably measured water solubility, log Kow and melting point was used as the training set for developing the algorithms for estimating the water solubility. Standard linear regressions were used to fit water solubility (as log S) with log Kow, melting point and molecular weight.
Residual errors were examined fore 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 weight plus 12 correction factors. Each correction factor is counted a maximum of once per structure, no matter how many times the applicable fragment occurs. A compound either contains a correction factor it doesn’t, therefore, the matrix for the multi-linear regression contained either a 0 or 1 for each correction factor.
The water solubility is calculated using the following:
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 = Molecular weight
Tm is melting point in °C (used only for solids)
Where a measured MP is available, that equation is used, otherwise the equation with just the MW is used.

5. APPLICABILITY DOMAIN
There is no domain, however the test material contained the fragments in the training set to determine the partition coefficient.

6. ADEQUACY OF THE RESULT
The substance is known to be poorly soluble in water and soluble in organic solvents. The prediction confirms that the water solubility of the test material is less that 1 mg/L. Further evaluation is not required for risk assessment purposes. The test material is non-hazardous.

Data source

Reference

Reference Type:

other company data

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6 QSARs and grouping of chemicals (May 2008)

Principles of method if other than guideline:

The water solubility was determined using the predicted log octonal-water partition coefficient (kow) via the WSKOWWIN Version 1.42 model (EPIWEB Version 4.1) produced by the U.S. Environmental Protection Agency (EPA).

GLP compliance:

no

Type of method:

other: estimation (QSAR)

Test material

Test material information

Constituent 1

Reference substance name:

Propylene didecanoate

EC Number:

258-814-9

EC Name:

Propylene didecanoate

Cas Number:

53824-77-4

Molecular formula:

C23H44O4

IUPAC Name:

1-(decanoyloxy)propan-2-yl decanoate

Test material form:

liquid

Specific details on test material used for the study:

SMILES: CCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCC
Although the substance is a multiconstituent substance, the two enantiomers of the material are represented by the same SMILES notation. As the models are based on the fragments (organic functional groups) and the molecular weight, which is the same for both enantiomers.

Results and discussion

Water solubility

Key result

Water solubility:

0.001 mg/L

Temp.:

25 °C

pH:

7

Remarks on result:

other: insoluble in water

Remarks:

assumed to be performed at environmentally relevant pH

Any other information on results incl. tables

Log kow used by water solubility estimates: 8.68 (estimated by KOWWIN v1.68; U.S. EPA)

Molecular weight: 384.60

Melting point: -6 °C

Equation:

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

Corrections: No applicable correction factors

Log water solubility (moles/L): -8.847

Water solubility at 25 °C: 0.0005465 mg/L

Applicant's summary and conclusion

Conclusions:

The water solubility of the test material was predicted to be 5.465E-04 mg/L at 25 °C