Hydrogenated Cetyl Olive Oil Esters

Water solubility

Administrative data

Endpoint:

water solubility

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

key study

Study period:

2018

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARs R.6 (QSPR model adapted specifically from OECD test guidelines: OECD 105)

Principles of method if other than guideline:

The water solubility of each constituent was determined using an algorithm based on Quantitative Structure-Property Relationship (QSPR) models which have been validated as QSAR models to be compliant with the OECD recommandations for QSAR modeling (OECD, 2004) (2). The determination was performed using regression method in which validated log KOW values are plotted against the log of subcooled liquid water solubility from studies of high quality. These have been carried out using one of the methods recommended in the OECD 105 guideline or an adaptation of these. Further to this the water solubility of the WAF is determined by using a calculation method based on equilibrium thermodynamic principles.

Type of method:

other: SPR model adapted specifically from OECD 105 test guideline

Test material

Test material information

Constituent 1

Reference substance name:

Hydrogenated Stearyl Olive Oil Esters

Molecular formula:

not available

IUPAC Name:

Hydrogenated Stearyl Olive Oil Esters

Test material form:

solid

Specific details on test material used for the study:

SMILES:
- stearyl octadecanoate: CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
- stearyl hexadecanoate: CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
- glyceryl monostearate: CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O
- glyceryl distearate: CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)O
- glyceryl tristearate: CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

Results and discussion

Water solubility

Key result

Water solubility:

>= 0 - <= 0.149 mg/L

Temp.:

25 °C

Remarks on result:

other: Calculated value, therefore, no pH is available

Applicant's summary and conclusion

Conclusions:

According to QSAR model adapted specifically from OECD 105 test guideline, the water solubility of the test item is between 5.66E-22 to 1.49E-1 mg/L at 25°C.