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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

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Physical & Chemical properties

Partition coefficient

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Justification for type of information:
The substance is surface active and conventional methods are not applicable.
Reason / purpose for cross-reference:
other: Verification of surface active properties
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
GLP compliance:
no
Type of method:
flask method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
ColaFax CPE Lot# 59554517 (referred to as 17 throughout)
ColaFax CPE is hexadecyl hydrogen phosphate (or cetyl phosphate)
Analytical method:
titration method
Type:
log Pow
Remarks on result:
not determinable because of methodological limitations
Details on results:
Solubility: The water solubility of this substance was tested by attempting to dissolve 5 mg in 2 L of water. After approximately 1 minute of shaking and 5 minutes of sonication, it showed no indication of dissolving. This would have yielded a 0.016 mM solution, which is below the minimum recommended concentration of 0.1 mM for this method..
Sample 17 was then attempted to be dissolved in 4 different co-solvent systems of water-miscible organic solvents (40% w/w) and water at the minimum concentration of 0.1 mM. The organic solvents used were methanol, tetrahydrofuran, acetonitrile, and 1,4-dioxane. Sample 17 was not soluble in any of the systems tried. Therefore, this method is not appropriate for this sample.
Conclusions:
Partition coefficient for hexadecyl dihydrogen phosphate could not be deterined using standard flask shake method becuase of the insolubility of the substance in water and other solvents. Therefore, this method does not appear to be suitable for analysis of this sample.
Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Remarks:
EPISuite
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Qualifier:
according to guideline
Guideline:
other: EPISuite assessment
Principles of method if other than guideline:
Assessment of structure using EPISuite
GLP compliance:
no
Type of method:
other: EPISuite assessment
Type:
log Pow
Partition coefficient:
6.65
Temp.:
25 °C
Remarks on result:
other: Calculation by EPISuite
Conclusions:
The experimental determination of the partition coefficient was technically not feasible. Thus the partition coefficient was calculated using EPISuite program by inputting the SMILES notation of the substance and along with other known parameters. It was calculated to be 6.65 at 25 °C.

Description of key information

Partition coefficient for hexadecyl dihydrogen phosphate could not be deterined using standard flask shake method becuase of the insolubility of the substance in water and other solvents.

The experimental determination of the partition coefficient was technically not feasible. Thus the partition coefficient was calculated using EPISuite program by inputting the SMILES notation of the substance and along with other known parameters.

Key value for chemical safety assessment

Log Kow (Log Pow):
6.65
at the temperature of:
25 °C

Additional information