Registration Dossier

Physical & Chemical properties

Water solubility

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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:
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

Reference
Name:
Unnamed
Type:
Constituent
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.