Sodium 2-(1-carboxylatoethoxy)-1-methyl-2-oxoethyl isooctadecanoate

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2018-09-25

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:

Determination of the partition coefficient by the HPLC method (EU method A.8, OECD test guideline 117) is not applicable since the test item is surface active (surface tension σ = 28.5 mN/m; Mack, 2018). Neither can the shake-flask method (EU method A.8, OECD test guideline 107) be used for surface-active substances. Therefore, an effort was made to determine the partition coefficient based on the individual solubilities of the test item in water and n-octanol. However, as the water solubility could not be determined (see IUCLID section 4.8), there is no basis for calculating the partition coefficient. Therefore, the experimental study for determining the partition coefficient was stopped as well. It is concluded that experimental determination of the partition coefficient by international test guidelines is technically not feasible.

Qualifier:

according to guideline

Guideline:

other: Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals

Version / remarks:

May 2008

Principles of method if other than guideline:

QSAR prediction using KOWWIN v1.68 of EpiSuite v4.11. QSAR calculation is based on the fragment constant methodology.

GLP compliance:

no

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

SMILES: CC(C)CCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)O([Na])

Key result

Type:

log Pow

Partition coefficient:

3.98

Temp.:

20 °C

Remarks on result:

other: pH not available in QSAR prediction.

Details on results:

see QMRF/QPRF

Conclusions:

The estimated log Pow of 3.98 for the test item is high and suggests hydrophobic properties associated with a potential for adsorption and bioaccumulation.

Executive summary:

The estimated log P_ow of 3.98 for the test item is high and suggests hydrophobic properties associated with a potential for adsorption and bioaccumulation. However, the log P_ow is below the screening criterion for bioaccumulation hence there is no need for classification and labelling.

Description of key information

The estimated log P_ow for the test item is 3.98 at 20 °C.

Key value for chemical safety assessment

Log Kow (Log Pow):

3.98

at the temperature of:

20 °C

Additional information

The estimated log P_ow of 3.98 for the test item is high and suggests hydrophobic properties associated with a potential for adsorption and bioaccumulation. However, the log P_ow is below the screening criterion for bioaccumulation hence there is no need for classification and labelling.