Registration Dossier
Registration Dossier
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EC number: 282-031-1 | CAS number: 84082-84-8
Physical & Chemical properties
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:
- 2 016
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- Reference substance name:
- Likely sesquiterpine, MW 202
- Molecular formula:
- C15H22
- IUPAC Name:
- Likely sesquiterpine, MW 202
- Reference substance name:
- Likely acetylated sesquiterpenes and acetylated sesquiterpene alcohols
- IUPAC Name:
- Likely acetylated sesquiterpenes and acetylated sesquiterpene alcohols
- Reference substance name:
- Likely oxygenated sesquiterpenes
- IUPAC Name:
- Likely oxygenated sesquiterpenes
- Reference substance name:
- Unknown constituent, MW 260
- IUPAC Name:
- Unknown constituent, MW 260
- Test material form:
- liquid
Constituent 1
Constituent 2
Constituent 3
Constituent 4
Constituent 5
Constituent 6
Constituent 7
Constituent 8
Constituent 9
Constituent 10
Constituent 11
Constituent 12
Constituent 13
Constituent 14
Constituent 15
Constituent 16
Constituent 17
- 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
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