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Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Remarks:
Neroli Oil is a well-defined NCS (Natural Complex Substance), which is characterized to at least 90%. The partition coefficient of a NCS has a little meaning. According to the NCS protocol, a range of Low Kow can be given from the calculated or measured values of the constituents of the NCS.
Justification for type of information:
1. SOFTWARE
Episuite platform (version 4.11)

2. MODEL (incl. version number)
KOWWIN version 1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
The CAS number database is used to input SMILES notations and chemical names onto the data entry by entering the Chemical Abstract Service (CAS) Registry number for each target substances (see annex I of the attached QPRF).

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QPRF

5. APPLICABILITY DOMAIN
See attached QPRF

6. ADEQUACY OF THE RESULT
See attached QPRF
Cross-reference
Reason / purpose for cross-reference:
reference to same study

Data source

Reference
Reference Type:
other: QSAR Model
Title:
KOWWIN v1.68
Author:
U.S. Environmental Protection Agency
Year:
2012
Bibliographic source:
US EPA. [2012]. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11. United States Environmental Protection Agency, Washington, DC, USA.

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSAR R.6
Deviations:
not applicable
Principles of method if other than guideline:
Meylan, W.M and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84:83-92.
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
(R)-p-mentha-1,8-diene
EC Number:
227-813-5
EC Name:
(R)-p-mentha-1,8-diene
Cas Number:
5989-27-5
Molecular formula:
C10H16
IUPAC Name:
4-isopropenyl-1-methylcyclohexene
Constituent 2
Chemical structure
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 3
Chemical structure
Reference substance name:
Pin-2(10)-ene
EC Number:
204-872-5
EC Name:
Pin-2(10)-ene
Cas Number:
127-91-3
Molecular formula:
C10H16
IUPAC Name:
6,6-dimethyl-2-methylenebicyclo[3.1.1]heptane
Constituent 4
Chemical structure
Reference substance name:
Linalyl acetate
EC Number:
204-116-4
EC Name:
Linalyl acetate
Cas Number:
115-95-7
Molecular formula:
C12H20O2
IUPAC Name:
1,5-dimethyl-1-vinylhex-4-en-1-yl acetate
Constituent 5
Chemical structure
Reference substance name:
3,7-dimethylocta-1,3,6-triene
EC Number:
237-641-2
EC Name:
3,7-dimethylocta-1,3,6-triene
Cas Number:
13877-91-3
Molecular formula:
C10H16
IUPAC Name:
3,7-dimethylocta-1,3,6-triene
Constituent 6
Chemical structure
Reference substance name:
p-menth-1-en-8-ol
EC Number:
202-680-6
EC Name:
p-menth-1-en-8-ol
Cas Number:
98-55-5
Molecular formula:
C10H18O
IUPAC Name:
p-menth-1-en-8-ol
Constituent 7
Chemical structure
Reference substance name:
7-methyl-3-methyleneocta-1,6-diene
EC Number:
204-622-5
EC Name:
7-methyl-3-methyleneocta-1,6-diene
Cas Number:
123-35-3
Molecular formula:
C10H16
IUPAC Name:
7-methyl-3-methyleneocta-1,6-diene
Constituent 8
Chemical structure
Reference substance name:
Geranyl acetate
EC Number:
203-341-5
EC Name:
Geranyl acetate
Cas Number:
105-87-3
Molecular formula:
C12H20O2
IUPAC Name:
3,7-dimethylocta-2,6-dien-1-yl acetate
Constituent 9
Chemical structure
Reference substance name:
Geraniol
EC Number:
203-377-1
EC Name:
Geraniol
Cas Number:
106-24-1
Molecular formula:
C10H18O
IUPAC Name:
3,7-dimethylocta-2,6-dien-1-ol
Constituent 10
Chemical structure
Reference substance name:
3,7,11-trimethyldodeca-1,6,10-trien-3-ol,mixed isomers
EC Number:
230-597-5
EC Name:
3,7,11-trimethyldodeca-1,6,10-trien-3-ol,mixed isomers
Cas Number:
7212-44-4
Molecular formula:
C15H26O
IUPAC Name:
3,7,11-trimethyldodeca-1,6,10-trien-3-ol
Constituent 11
Chemical structure
Reference substance name:
Nerol
EC Number:
203-378-7
EC Name:
Nerol
Cas Number:
106-25-2
Molecular formula:
C10H18O
IUPAC Name:
3,7-dimethylocta-2,6-dien-1-ol
Constituent 12
Chemical structure
Reference substance name:
Farnesol
EC Number:
225-004-1
EC Name:
Farnesol
Cas Number:
4602-84-0
Molecular formula:
C15H26O
IUPAC Name:
3,7,11-trimethyldodeca-2,6,10-trien-1-ol
Constituent 13
Chemical structure
Reference substance name:
Neryl acetate
EC Number:
205-459-2
EC Name:
Neryl acetate
Cas Number:
141-12-8
Molecular formula:
C12H20O2
IUPAC Name:
3,7-dimethylocta-2,6-dien-1-yl acetate
Constituent 14
Chemical structure
Reference substance name:
Pin-2(3)-ene
EC Number:
201-291-9
EC Name:
Pin-2(3)-ene
Cas Number:
80-56-8
Molecular formula:
C10H16
IUPAC Name:
2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
Constituent 15
Chemical structure
Reference substance name:
Thuj-4(10)-ene
EC Number:
222-212-4
EC Name:
Thuj-4(10)-ene
Cas Number:
3387-41-5
Molecular formula:
C10H16
IUPAC Name:
1-isopropyl-4-methylenebicyclo[3.1.0]hexane
Constituent 16
Chemical structure
Reference substance name:
Indole
EC Number:
204-420-7
EC Name:
Indole
Cas Number:
120-72-9
Molecular formula:
C8H7N
IUPAC Name:
1H-indole
Constituent 17
Chemical structure
Reference substance name:
Methyl anthranilate
EC Number:
205-132-4
EC Name:
Methyl anthranilate
Cas Number:
134-20-3
Molecular formula:
C8H9NO2
IUPAC Name:
methyl 2-aminobenzoate
Test material form:
other: not applicable for in silico study

Results and discussion

Partition coefficientopen allclose all
Key result
Type:
log Pow
Partition coefficient:
>= 2.05 - <= 5.77
Remarks on result:
other: Log Kow range for Neroli oil consitutents
Type:
log Pow
Partition coefficient:
4.83
Remarks on result:
other: d-LIMONENE
Remarks:
QSAR predicted value
Key result
Type:
log Pow
Partition coefficient:
4.57
Remarks on result:
other: d-LIMONENE
Remarks:
experimental Log Kow from the training or the validation dataset of KOWWIN
Key result
Type:
log Pow
Partition coefficient:
2.97
Remarks on result:
other: LINALOOL
Remarks:
experimental Log Kow from the training or the validation dataset of KOWWIN
Type:
log Pow
Partition coefficient:
3.38
Remarks on result:
other: LINALOOL
Remarks:
QSAR predicted value
Key result
Type:
log Pow
Partition coefficient:
4.16
Remarks on result:
other: BETA-PINENE
Remarks:
experimental Log Kow from the training or the validation dataset of KOWWIN
Type:
log Pow
Partition coefficient:
4.35
Remarks on result:
other: BETA-PINENE
Remarks:
QSAR predicted valude
Key result
Type:
log Pow
Partition coefficient:
3.93
Remarks on result:
other: LINALYL ACETATE
Remarks:
experimental Log Kow from the training or the validation dataset of KOWWIN
Type:
log Pow
Partition coefficient:
4.37
Remarks on result:
other: LINALYL ACETATE
Remarks:
QSAR predicted value
Key result
Type:
log Pow
Remarks on result:
other: OCIMENE
Remarks:
QSAR predicted value
Key result
Type:
log Pow
Partition coefficient:
2.98
Remarks on result:
other: ALPHA-TERPINEOL
Remarks:
experimental Log Kow from the training or the validation dataset of KOWWIN
Type:
log Pow
Partition coefficient:
3.33
Remarks on result:
other: ALPHA-TERPINEOL
Remarks:
QSAR predicted value
Key result
Type:
log Pow
Partition coefficient:
4.17
Remarks on result:
other: MYRCENE
Remarks:
experimental Log Kow from the training or the validation dataset of KOWWIN
Type:
log Pow
Partition coefficient:
4.88
Remarks on result:
other: MYRCENE
Remarks:
QSAR predicted value
Key result
Type:
log Pow
Partition coefficient:
4.04
Remarks on result:
other: GERANYL ACETATE
Remarks:
experimental Log Kow from the training or the validation dataset of KOWWIN
Type:
log Pow
Partition coefficient:
4.48
Remarks on result:
other: GERANYL ACETATE
Remarks:
QSAR predicted value
Type:
log Pow
Partition coefficient:
3.56
Remarks on result:
other: GERANIOL
Remarks:
experimental Log Kow from the training or the validation dataset of KOWWIN
Type:
log Pow
Partition coefficient:
3.47
Remarks on result:
other: GERANIOL
Remarks:
QSAR predicted value
Key result
Type:
log Pow
Partition coefficient:
5.68
Remarks on result:
other: NEROLIDOL
Remarks:
QSAR predicted value
Key result
Type:
log Pow
Partition coefficient:
3.47
Remarks on result:
other: NEROL
Remarks:
experimental Log Kow from the training or the validation dataset of KOWWIN
Type:
log Pow
Remarks on result:
other: NEROL
Remarks:
QSAR predicted value
Key result
Type:
log Pow
Partition coefficient:
5.77
Remarks on result:
other: FARNESOL
Remarks:
QSAR predicted value
Key result
Type:
log Pow
Partition coefficient:
3.98
Remarks on result:
other: NERYL ACETATE
Remarks:
experimental Log Kow from the training or the validation dataset of KOWWIN
Type:
log Pow
Partition coefficient:
4.48
Remarks on result:
other: NERYL ACETATE
Remarks:
QSAR predicted value
Key result
Type:
log Pow
Partition coefficient:
4.83
Remarks on result:
other: ALPHA-PINENE
Remarks:
experimental Log Kow from the training or the validation dataset of KOWWIN
Type:
log Pow
Partition coefficient:
4.27
Remarks on result:
other: ALPHA-PINENE
Remarks:
QSAR predicted value
Key result
Type:
log Pow
Partition coefficient:
4.96
Remarks on result:
other: SABINENE
Remarks:
QSAR predicted value
Key result
Type:
log Pow
Partition coefficient:
2.05
Remarks on result:
other: INDOLE
Remarks:
QSAR predicted value
Key result
Type:
log Pow
Partition coefficient:
2.26
Remarks on result:
other: METHYL ANTHRANILATE
Remarks:
QSAR predicted value

Any other information on results incl. tables

No study was conducted on the NCS itself.

The KOWWIN model was used to predict the octanol/water partition coefficients of the constituents of the NCS.

Full details are provided in the QPRF attached.

All the constituents were within the applicability domain of the model and all the target substances were containing regular and common fragments included in this model; there are no limits to the mechanistic domain.

The Low Kow was predicted as follows:

Target Substance

MW

KOWWIN Estimated Log Kow

Experimental Log Kow from the training or the validation dataset

d-Limonene

136.24

4.83

4.57

Linalool

154.25

3.38

2.97

β-pinene

136.24

4.35

4.16

Linalyl acétate

196.29

4.37

3.93

Ocimene

136.24

4.80

-

α-terpineol

154.25

3.33

2.98

Myrcene

136.24

4.88

4.17

Geranyl acetate

196.29

4.48

4.04

Geraniol

154.25

3.47

3.56

Nerolidol (trans)

222.37

5.68

-

Nerol

154.25

3.47

3.47

Farnesol (trans trans)

222.37

5.77

-

Neryl acetate

196.29

4.48

3.98

α-pinene

136.24

4.27

4.83

Sabinene

136.24

4.96

-

Indole

117.15

2.05

-

Methyl anthranilate

151.17

2.26

-

The partition coefficient of the known constituents of the Substance were found to be in the range from 2.05 to 5.77.

 

Applicant's summary and conclusion

Conclusions:
The Log Kow of the constituents of Neroli Oil ranges between 2.05 and 5.77
Executive summary:

Neroli oil is a well-defined NCS containing multiple constituents.

As the partition coefficient for a NCS has little meaning, and according to the NCS protocol, the partition coefficients of the individual known consituents were predicted using the KOWWIN v1.67 QSAR by US-EPA.

The Log Kow of the constituents of Neroli Oil ranges between 2.05 and 5.77.