Registration Dossier

Diss Factsheets

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 guidelineopen allclose all
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
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

Constituent 1
Chemical structure
Reference substance name:
rel-((3aR,6R)-7,7-dimethyl-8-methyleneoctahydro-1H-3a,6-methanoazulen-3-yl)methyl acetate
Molecular formula:
C17H26O2
IUPAC Name:
rel-((3aR,6R)-7,7-dimethyl-8-methyleneoctahydro-1H-3a,6-methanoazulen-3-yl)methyl acetate
Constituent 2
Chemical structure
Reference substance name:
2-(8,8a-dimethyl-3,4,6,7,8,8a-hexahydronaphthalen-2(1H)-ylidene)propyl acetate
Molecular formula:
C17H26O2
IUPAC Name:
2-(8,8a-dimethyl-3,4,6,7,8,8a-hexahydronaphthalen-2(1H)-ylidene)propyl acetate
Constituent 3
Chemical structure
Reference substance name:
rel-(8R,8aS)-8,8a-dimethyl-2-(propan-2-ylidene)-1,2,3,7,8,8a-hexahydronaphthalene
Molecular formula:
C15H22
IUPAC Name:
rel-(8R,8aS)-8,8a-dimethyl-2-(propan-2-ylidene)-1,2,3,7,8,8a-hexahydronaphthalene
Constituent 4
Chemical structure
Reference substance name:
rel-(5R,10R)-6,10-dimethyl-2-(propan-2-ylidene)spiro[4.5]dec-6-en-8-one
Cas Number:
22196-46-9
Molecular formula:
C15H22O
IUPAC Name:
rel-(5R,10R)-6,10-dimethyl-2-(propan-2-ylidene)spiro[4.5]dec-6-en-8-one
Constituent 5
Chemical structure
Reference substance name:
rel-(4R,4aS)-4,4a-dimethyl-6-(propan-2-ylidene)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one
Cas Number:
16981-90-1
Molecular formula:
C15H22O
IUPAC Name:
rel-(4R,4aS)-4,4a-dimethyl-6-(propan-2-ylidene)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one
Constituent 6
Chemical structure
Reference substance name:
rel-(1R,8aS)-1,8a-dimethyl-7-(propan-2-ylidene)-1,2,3,7,8,8a-hexahydronaphthalene
Molecular formula:
C15H22
IUPAC Name:
rel-(1R,8aS)-1,8a-dimethyl-7-(propan-2-ylidene)-1,2,3,7,8,8a-hexahydronaphthalene
Constituent 7
Chemical structure
Reference substance name:
2-methoxy-4-prop-1-enylphenyl acetate
EC Number:
202-236-1
EC Name:
2-methoxy-4-prop-1-enylphenyl acetate
Cas Number:
93-29-8
Molecular formula:
C12H14O3
IUPAC Name:
2-methoxy-4-(prop-1-en-1-yl)phenyl acetate
Constituent 8
Chemical structure
Reference substance name:
rel-(1R,4aS,8aR)-1,4a-dimethyl-7-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene
Molecular formula:
C15H24
IUPAC Name:
rel-(1R,4aS,8aR)-1,4a-dimethyl-7-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene
Constituent 9
Chemical structure
Reference substance name:
rel-(3aR,6R,8aR)-7,7-dimethyl-8-methylenehexahydro-1H-3a,6-methanoazulen-3(2H)-one
Cas Number:
64550-95-4
Molecular formula:
C14H20O
IUPAC Name:
rel-(3aR,6R,8aR)-7,7-dimethyl-8-methylenehexahydro-1H-3a,6-methanoazulen-3(2H)-one
Constituent 10
Chemical structure
Reference substance name:
rel-(1R,4aS,8aR)-1-isopropyl-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene
Cas Number:
31983-21-8
Molecular formula:
C15H24
IUPAC Name:
rel-(1R,4aS,8aR)-1-isopropyl-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene
Constituent 11
Chemical structure
Reference substance name:
6-isopropyl-4,8a-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene
Cas Number:
473-14-3
Molecular formula:
C15H24
IUPAC Name:
6-isopropyl-4,8a-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene
Constituent 12
Chemical structure
Reference substance name:
rel-(4R,4aR)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,7-hexahydronaphthalene
Molecular formula:
C15H22
IUPAC Name:
rel-(4R,4aR)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,7-hexahydronaphthalene
Constituent 13
Chemical structure
Reference substance name:
rel-(1R,8aR)-1-isopropyl-4,7-dimethyl-1,2,3,5,6,8a-hexahydronaphthalene
Cas Number:
317819-82-2
Molecular formula:
C15H24
IUPAC Name:
rel-(1R,8aR)-1-isopropyl-4,7-dimethyl-1,2,3,5,6,8a-hexahydronaphthalene
Constituent 14
Reference substance name:
Likely sesquiterpine, MW 202
Molecular formula:
C15H22
IUPAC Name:
Likely sesquiterpine, MW 202
Constituent 15
Reference substance name:
Likely acetylated sesquiterpenes and acetylated sesquiterpene alcohols
IUPAC Name:
Likely acetylated sesquiterpenes and acetylated sesquiterpene alcohols
Constituent 16
Reference substance name:
Likely oxygenated sesquiterpenes
IUPAC Name:
Likely oxygenated sesquiterpenes
Constituent 17
Reference substance name:
Unknown constituent, MW 260
IUPAC Name:
Unknown constituent, MW 260
Test material form:
liquid
Specific details on test material used for the study:
Commercial Name: Vetiveryl Acetate 112 Extra
Givaudan Code No.: 0519103
Aspect: Yellow to brownish yellow liquid
Lot No.: VE00389747
Expiration date: September 16, 2017

Results and discussion

Partition coefficientopen allclose all
Type:
log Pow
Partition coefficient:
2.6
Temp.:
35 °C
pH:
7
Remarks on result:
other: 1.5% relative peak area
Type:
log Pow
Partition coefficient:
4.1
Temp.:
35 °C
pH:
7
Remarks on result:
other: 1.1% relative peak area
Type:
log Pow
Partition coefficient:
4.2
Temp.:
35 °C
pH:
7
Remarks on result:
other: 5.9% relative peak area
Type:
log Pow
Partition coefficient:
4.6
Temp.:
35 °C
pH:
7
Remarks on result:
other: 2.5% relative peak area
Type:
log Pow
Partition coefficient:
4.7
Temp.:
35 °C
pH:
7
Remarks on result:
other: 3.7% relative peak area
Type:
log Pow
Partition coefficient:
5
Temp.:
35 °C
pH:
7
Remarks on result:
other: 1.2% relative peak area
Type:
log Pow
Partition coefficient:
5.1
Temp.:
35 °C
pH:
7
Remarks on result:
other: 1.2% relative peak area
Type:
log Pow
Partition coefficient:
5.2
Temp.:
35 °C
pH:
7
Remarks on result:
other: 1.8% relative peak area
Type:
log Pow
Partition coefficient:
5.4
Temp.:
35 °C
pH:
7
Remarks on result:
other: 0.9% relative peak area
Type:
log Pow
Partition coefficient:
5.6
Temp.:
35 °C
pH:
7
Remarks on result:
other: 1.0% relative peak area
Type:
log Pow
Partition coefficient:
5.8
Temp.:
35 °C
pH:
7
Remarks on result:
other: 10.0% relative peak area
Type:
log Pow
Partition coefficient:
5.8
Temp.:
35 °C
pH:
7
Remarks on result:
other: 49.4% relative peak area
Remarks:
indicative value, peak is outside calibration domain
Type:
log Pow
Partition coefficient:
6.1
Temp.:
35 °C
pH:
7
Remarks on result:
other: 4.4% relative peak area
Remarks:
indicative value, peak is outside calibration domain
Type:
log Pow
Partition coefficient:
6.2
Temp.:
35 °C
pH:
7
Remarks on result:
other: 3.3% relative peak area
Remarks:
indicative value, peak is outside calibration domain
Type:
log Pow
Partition coefficient:
6.9
Temp.:
35 °C
pH:
7
Remarks on result:
other: 6.9% relative peak area
Remarks:
indicative value, peak is outside calibration domain
Type:
log Pow
Partition coefficient:
7
Temp.:
35 °C
pH:
7
Remarks on result:
other: 4.1% relative peak area
Remarks:
indicative value, peak is outside calibration domain
Type:
log Pow
Partition coefficient:
7.1
Temp.:
35 °C
pH:
7
Remarks on result:
other: 1.1% relative peak area
Remarks:
indicative value, peak is outside calibration domain
Details on results:
In the conditions of the test, the chromatograms of Vetiveryl Acetate 112 Extra show seventeen peaks with relative peak areas over 1%.

N.B: The determination was performed at 35 °C (temperature of the column), but the value obtained above can be considered to represent the value at an unspecified, probably ambient temperature since no mention is made in the guidelins of the temperature at which the tabulated reference substances logPow 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:
The partition coefficient n-octanol/water of Vetiveryl 112 Extra was determined by the Reverse Phase High Performance Liquid Chromatographic Method according ot the OECD Guidelines for Testing of Chemicals, Method No. 117.

The result is:
Partition coefficients n-octanol/water of Vetiveryl Acetate 112 Extra:

logPow = 2.6; 4.1; 4.2; 4.6; 4.7; 5.0; 5.1; 5.2; 5.4; 5.6; 5,8; 5.8*; 6.1*; 6.2*; 6.9*; 7.0*; 7.1*

* indicative values, peaks are outside calibration domain