Cymbopogon winterianus, ext., reaction products with acetone

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:

1999

Report date:

1999

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)

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:

Citronellol

EC Number:

203-375-0

EC Name:

Citronellol

Cas Number:

106-22-9

Molecular formula:

C10H20O

IUPAC Name:

3,7-dimethyloct-6-en-1-ol

Constituent 2

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

Constituent 3

Reference substance name:

(E)-6,10-dimethylundeca-3,9-dien-2-one

Cas Number:

19870-49-6

Molecular formula:

C12H20O

IUPAC Name:

(E)-6,10-dimethylundeca-3,9-dien-2-one

Constituent 4

Reference substance name:

Dipentene

EC Number:

205-341-0

EC Name:

Dipentene

Cas Number:

138-86-3

Molecular formula:

C10H16

IUPAC Name:

1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene

Constituent 5

Reference substance name:

Linalool

EC Number:

201-134-4

EC Name:

Linalool

Cas Number:

78-70-6

Molecular formula:

C10H18O

IUPAC Name:

3,7-dimethylocta-1,6-dien-3-ol

Constituent 6

Reference substance name:

(±)-(1α,2β,5α)-5-methyl-2-(1-methylvinyl)cyclohexan-1-ol

EC Number:

256-557-7

EC Name:

(±)-(1α,2β,5α)-5-methyl-2-(1-methylvinyl)cyclohexan-1-ol

Cas Number:

50373-36-9

Molecular formula:

C10H18O

IUPAC Name:

rel-(1R,2S,5R)-5-methyl-2-(prop-1-en-2-yl)cyclohexanol

Constituent 7

Reference substance name:

(1α,2β,4β)-1-methyl-2,4-bis(methylvinyl)-1-vinylcyclohexane

EC Number:

251-713-0

EC Name:

(1α,2β,4β)-1-methyl-2,4-bis(methylvinyl)-1-vinylcyclohexane

Cas Number:

33880-83-0

Molecular formula:

C15H24

IUPAC Name:

rel-(1R,2R,4S)-1-methyl-2,4-di(prop-1-en-2-yl)-1-vinylcyclohexane

Constituent 8

Reference substance name:

(1E,6E)-8-isopropyl-1-methyl-5-methylenecyclodeca-1,6-diene

Cas Number:

105453-16-5

Molecular formula:

C15H24

IUPAC Name:

(1E,6E)-8-isopropyl-1-methyl-5-methylenecyclodeca-1,6-diene

Constituent 9

Reference substance name:

rel-(1R,4aR,8aS)-1-isopropyl-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene

Cas Number:

31983-22-9

Molecular formula:

C15H24

IUPAC Name:

rel-(1R,4aR,8aS)-1-isopropyl-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene

Constituent 10

Reference substance name:

rel-(1R,4aS,8aS)-1-isopropyl-7-methyl-4-methylene-1,2,3,4,4a,5,6,8aoctahydronaphthalene

Cas Number:

39029-41-9

Molecular formula:

C15H24

IUPAC Name:

rel-(1R,4aS,8aS)-1-isopropyl-7-methyl-4-methylene-1,2,3,4,4a,5,6,8aoctahydronaphthalene

Constituent 11

Reference substance name:

rel-(1R,8aS)-1-isopropyl-4,7-dimethyl-1,2,3,5,6,8ahexahydronaphthalene

Cas Number:

60305-17-1

Molecular formula:

C15H24

IUPAC Name:

rel-(1R,8aS)-1-isopropyl-4,7-dimethyl-1,2,3,5,6,8ahexahydronaphthalene

Constituent 12

Reference substance name:

rel-2-((1R,3S,4S)-4-methyl-3-(prop-1-en-2-yl)-4-vinylcyclohexyl)propan-2-ol

Cas Number:

23811-48-5

Molecular formula:

C15H26O

IUPAC Name:

rel-2-((1R,3S,4S)-4-methyl-3-(prop-1-en-2-yl)-4-vinylcyclohexyl)propan-2-ol

Constituent 13

Reference substance name:

5,9-dimethyl-2-(6-methylhept-5-en-2-yl)deca-2,8-dienal

Cas Number:

82451-80-7

Molecular formula:

C20H34O

IUPAC Name:

5,9-dimethyl-2-(6-methylhept-5-en-2-yl)deca-2,8-dienal

Constituent 14

Reference substance name:

Likely oxygenated constituent

IUPAC Name:

Likely oxygenated constituent

Constituent 15

Reference substance name:

Unknown Impurities

IUPAC Name:

Unknown Impurities

Test material form:

liquid

Specific details on test material used for the study:

Commercial Name: Baccartol Crude
Aspect: yellow viscous liquid
Lot No.: 9000304365

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Partition coefficient 1

Type:

log Pow

Partition coefficient:

2.7

Temp.:

35 °C

pH:

7

Partition coefficient 2

Type:

log Pow

Partition coefficient:

3.1

Temp.:

35 °C

pH:

7

Partition coefficient 3

Type:

log Pow

Partition coefficient:

4.3

Temp.:

35 °C

pH:

7

Partition coefficient 4

Key result

Type:

log Pow

Partition coefficient:

4.6

Temp.:

35 °C

pH:

7

Details on results:

N.B: The determination was performed at 35°C (temperature of the column), but the values obtained above can be considered to represnt 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 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 Baccartol Crude was determined by the Reverse Phase High Performance Liquid Chromatographic Method according to the OECD Guidelines for Testing Chemicals, Method No. 117.

The partition coefficients n-octanol/water of the difference components of Baccartol Crude are: logPow = 2.7 ; 3.1 ; 4.3 ; 4.6. The first two correspond to Geraniol and Citronellol respectively. The last two were tentatively assigned to isomers of 6,10-dimethyl-3,9-undecadien-2-one.