Reaction mass of (E)-3,7-dimethylocta-2,6-dien-1-yl formate and 3,7-dimethyloct-6-en-1-yl formate

Partition coefficient

Administrative data

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

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2016

Report date:

2016

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - HPLC Method)

Test guideline 3

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

Geranyl formate

EC Number:

203-339-4

EC Name:

Geranyl formate

Cas Number:

105-86-2

Molecular formula:

C11H18O2

IUPAC Name:

(E)-3,7-dimethylocta-2,6-dien-1-yl formate

Constituent 2

Reference substance name:

Citronellyl formate

EC Number:

203-338-9

EC Name:

Citronellyl formate

Cas Number:

105-85-1

Molecular formula:

C11H20O2

IUPAC Name:

3,7-dimethyloct-6-en-1-yl formate

impurity 1

Reference substance name:

Geraniol

EC Number:

203-377-1

EC Name:

Geraniol

Cas Number:

106-24-1

Molecular formula:

C10H18O

IUPAC Name:

(E)-3,7-dimethylocta-2,6-dien-1-ol

impurity 2

Reference substance name:

Rhodinyl formate

EC Number:

205-456-6

EC Name:

Rhodinyl formate

Cas Number:

141-09-3

Molecular formula:

C11H20O2

IUPAC Name:

3,7-dimethyloct-7-en-1-yl formate

Test material form:

liquid

Specific details on test material used for the study:

Commercial Name: Gernayl Formate
Givaudan Code No.: 5134001
Aspect: colourless to pale yellow liquid
Lot No.: SC00018121
Expiration Date: May 04, 2017

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Partition coefficient 1

Type:

log Pow

Partition coefficient:

3.6

Temp.:

35 °C

pH:

7

Remarks on result:

other: first peak at 4.17 minutes

Partition coefficient 2

Type:

log Pow

Partition coefficient:

3.9

Temp.:

35 °C

pH:

7

Remarks on result:

other: second peak at 4.74 minutes

Details on results:

Note: Testing was performed at 35°C (column temperature), however the values can be considered to represent the values at an unspecified, probably ambient temperature since no mention is made in the guidelines of the temperature at which the tabulated reference substances log Kow values were determined. Partition coefficients of the test and reference substances are assumed to vary with temperature in the same way.

Applicant's summary and conclusion

Conclusions:

Geranyl Formate has a partition coefficient n-octanol/water of log Pow = 3.6 and 3.9

Executive summary:

The partition coefficient n-octanol/water of Geranyl Formate was determined by Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline 117.

 

Under the test conditions, the partition coefficient, log Pow, of Geranyl Formate was determined to be 3.6 and 3.9.