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

Adsorption / desorption

Administrative data

Endpoint:

adsorption / desorption: screening

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Guideline study, to GLP.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2015

Report date:

2015

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

OECD Guideline 121 (Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC))

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method C.19 (Estimation of the Adsorption Coefficient (KOC) on Soil and Sewage Sludge Using High Performance Liquid Chromatography (HPLC))

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC estimation method

Media:

soil/sewage sludge

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

Details on test material:

Commercial Name: Geranyl Formate
Chemical Nature: 2-trans-3,7-Dimethyl-2,6-octadienylformate and 3,7-Dimethyl-8-octenyl formate
Empirical Formula: C11H18O2 and C11H20O2
Molecular Weight: 182.3 g/mol and 184.3 g/mol
CAS No.: 105-86-2 and 105-85-1
Aspect: colourless liquid

Study design

Test temperature:

Column temperature: 35 °C

HPLC method

Details on study design: HPLC method:

A sloution of the test substance was prepared (10 mg in methanol/water 55/45 v/v).
After equilibrium of the HPLC system, the calibration mixture was injected first, followed by the test chemical solution twice and the calibration mixture again.
Retention times tR were measured and everaged and the decimal logarithms of the capacity factors k were calculated. The linear regression parameters of the relationship
logKoc = f(log k)
were also calculated from the data obtained with the calibration mixture and, therewith, logKoc of the test substance was determined from its measured capacity factor.
Finally solutions of the reference substances were injected individually to confirm the peak assignment.

Results and discussion

Adsorption coefficient

Adsorption coefficient 1

Type:

log Koc

Value:

3.3

Temp.:

35 °C

Adsorption coefficient 2

Type:

log Koc

Value:

3.4

Temp.:

35 °C

Results: HPLC method

Details on results (HPLC method):

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

Validity criteria fulfilled:

yes

Conclusions:

Adsorption coefficients (Koc) of Geranyl Formate: LogKoc = 3.3 and 3.4

Executive summary:

The Chromatograms of Geranyl Formate show two peals at average retention times of 5.49 minutes (75.1% peak area) and 5.81 minutes (24.9% peak area), corresponding to adsorption coefficients (log value) of 3.3 and 3.4.

Therefore: Adsorption coefficients (Koc) of Geranyl Formate: LogKoc = 3.3 and 3.4