Coconut oil, hydrogenated

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

key study

Study period:

May 2010

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: State of the art review of the partition coefficient n-octanol/water. An experimental determination of the partition coefficient n-octanol/water using OECD 107 or 117 was not applicable due to limits of the analytical detection.

Justification for data waiving:

other:

Cross-reference

Cross-reference 1

Reason / purpose for cross-reference:

reference to same study

Cross-reference 2

Reason / purpose for cross-reference:

reference to other study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2010

Materials and methods

Principles of method if other than guideline:

The partition coefficient of fully hydrogenated coconut oil was estimated through computational methods recommended in chapter R.7a, in: Guidance on information requirements and chemical safety assessment. The calculations were performed with the programs KOWWIN and SPARC as stated in table R.7.1-24 of the REACH guidance document.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

Glycerides, C8-18 and C18-unsatd.

EC Number:

266-946-3

EC Name:

Glycerides, C8-18 and C18-unsatd.

Cas Number:

67701-28-4

IUPAC Name:

Glycerides, C8-18 and C18-unsatd.

Details on test material:

- Name of test material (as cited in study report): Fully hydrogenated coconut oil (CAS N° 84836-98-6, EC N° 284-283-8); under the SDA nomenclature, the name of this substance is ‘Glycerides, C8-18, C18 unsaturated’
- Physical state: Solid (bright yellow)
- Expiration date of the lot/batch: December 26, 2009
- Storage condition of test material: In original container, at room temperature (10-30 °C), in the dark

Results and discussion

Details on results:

The calculations of the log Kow for the individual lower, median and upper limit of the individual compounds of fully hydrogenated coconut oil resulted in similar values when performed with programs ChemSilico, KOWWIN and SPARC:
Lower limit: 6.3 +/- 0.1
Median: 14.9 +/- 0.3
Upper limit 23.7 +/- 0.4

Any other information on results incl. tables

Table 1. The log K_ow-values of Fully hydrogenated coconut oil

 

Program     Substance	KOWWIN (v1.67)	SPARC (September 2009 release w4.5.1529-s4.5.1529)	Average
C3H5R1R2R3with R1, R2and R3= C5H11COO-	6.26	6.32	6.29
C3H5R1R2R3with R1, R2and R3= C11H23COO-	15.1	14.68	14.89
C3H5R1R2R3with R1, R2and R3= C17H35COO-	23.94	23.37	23.66

Applicant's summary and conclusion

Conclusions:

Based on the results, the log Kow of >> 99 % of the individual compounds of fully hydrogenated coconut oil was estimated to be 6.3 +/- 0.1. The median log Kow of the individual compounds was estimated to be 14.9 +/- 0.3.
The upper limit of the log Kow for the individual compounds was estimated to be 23.7 +/- 0.4

Executive summary:

The partition coefficient of fully hydrogenated coconut oil was estimated through computational methods recommended in chapter R.7a, in: Guidance on information requirements and chemical safety assessment. The calculations were performed with the programs KOWWIN and SPARC as stated in table R.7.1-24 of the REACH guidance document.

As fully hydrogenated coconut oil is a mixture of different compounds (differing in the nature and composition of the fatty acids attached to the glycerine base-structure) the log Kow was determined as individual values representing a range of values.

Based on the results, the log Kow of >> 99 % of the individual compounds of fully hydrogenated coconut oil was estimated to be 6.3 +/- 0.1.

The median log Kow of the individual compounds was estimated to be 14.9 +/- 0.3.

The upper limit of the log Kow for the individual compounds was estimated to be 23.7 +/- 0.4