Glycerides, C16-22

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:

Not applicable

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Estimation of Kow was made using REACH guidance (R.7.1-24) recommended softwares such as KOWWIN and SPARC

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:

2009

Report date:

2010

Materials and methods

Principles of method if other than guideline:

As 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 method, the paltition coefficient noctanol/water was assessed by estimation. It was estimated through KOWWIN and SPARC computational methods recommended in chapter R.7a, in: Guidance on information requirements and chemical safety assessment (table R.7.1-24).

GLP compliance:

no

Type of method:

other: computational methods using programs KOWWIN and SPARC as stated in table R.7.1-24 of the REACH guidance document

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

Glycerides, C16-22

EC Number:

268-083-8

EC Name:

Glycerides, C16-22

Cas Number:

68002-70-0

Molecular formula:

Triglyceride containing a glycerol backbone esterified to fatty acids with a chain length varying from C16 to C22

IUPAC Name:

Tri (C16-22 fatty acyl) glycerol

Details on test material:

- Name of test material (as cited in study report): Fully hydrogenated high erucic acid rapeseed oil (CAS N° 84681-71-0, EC N° 283-532-8); under the SDA nomenclature, the name of this substance is ‘Glycerides, C16-22’
- Physical state: Solid (white yellow)
- Expiration date of the lot/batch: December, 2009
- Storage condition of test material: In original container, at room temperature (10-30 °C), in the dark
- Composition of test material, percentage of components: See Table 1 of appended document under 'Attached background material'

Study design

Analytical method:

other: not applicable

Results and discussion

Partition coefficient

Partition coefficient 1

Type:

log Pow

Partition coefficient:

20.74

Remarks on result:

other: Mean value of logPow estimated using KOWWIN and SPARC for the triglycerides of C16 chain length (lower limit)

Partition coefficient 2

Type:

log Pow

Partition coefficient:

29.5

Remarks on result:

other: Mean value of logPow estimated using KOWWIN and SPARC for the triglyceride of C22 chain length (upper limit)

Details on results:

The calculations of the log Kow for the individual lower, median and upper limit of the individual compounds of fully hydrogenated high erucic acid rapeseed oil resulted in similar values when performed with programs such as KOWWIN and SPARC:
Lower limit: Mean value = 20.7 +/- 0.5 (KOWWIN: 20.99; SPARC: 20.49)
Higher limit: Mean value = 29.5 +/- 0.4 (KOWWIN: 29.83; SPARC: 29.1)
See table 2 of appended document under 'Attached background material'

Any other information on results incl. tables

The calculations of the log Kow for the individual lower, median and upper limit of the individual compounds of test substance resulted in similar values when performed with the programs KOWWIN and SPARC.

Performance of the programmes used for Log kow estimation:

The performances of the these two programs using a 138-chemical test set, the percentage of chemicals with log Kow predicted

within +1-0.5 log unit of the measured log Kow value was 89.1 and 88.5% for KOWWIN and SPARC respectively.

Applicant's summary and conclusion

Conclusions:

Based on the results, the log Kow of >> 99 % of the individual compounds of test substance was estimated to exceed 20.7 +/- 0.5. The upper limit of log Kow of the individual compounds of test substance (representative for app. 11 % of the molecules of the mixture) was estimated to be 29.5 +/- 0.4.

Executive summary:

The partition coefficient of fully hydrogenated high erucic acid rapeseed 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 the test substance 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 test substance was estimated to exceed 20.7 +/- 0.5. The upper limit of log Kow of the individual compounds of test substance (representative for app. 11 % of the molecules of the mixture) was estimated to be 29.5 +/- 0.4.