Oils, neroli

Vapour pressure

Administrative data

Endpoint:

vapour pressure

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%. This parameter varies as the composition of the mixture changes during evaporation. According to the NCS protocol, the "initial" vapour pressure shall be calculated as the sum of the partial pressure of the known constituents.

Justification for type of information:

1. SOFTWARE
Episuite platform (version 4.11)

2. MODEL (incl. version number)
MPBPWIN version 1.43

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:

MPBPWIN version 1.43

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

Principles of method if other than guideline:

This parameter varies as the composition of the NCS changes during evaporation. As the substance is well-defined, the vapour pressure can be calculated as the sum of the partial pressure of the known constituents. The prediction of the vapour pressure of all constituents is made and then the initial vapour pressure of the NCS is calculated.

GLP compliance:

no

Type of method:

other: calculation method

Test material

Test material information

Constituent 1

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Vapour pressure

Vapour pressure 1

Key result

Temp.:

25 °C

Vapour pressure:

ca. 61.3 Pa

Remarks on result:

other: Initial Vapour pressure calculated from QSAR predictions of the constituents

Vapour pressure 2

Key result

Temp.:

25 °C

Vapour pressure:

>= 0.002 - <= 536 Pa

Remarks on result:

other: Vapour pressure range of the constituents of the Neroli oil from QSAR predictions

Any other information on results incl. tables

Target Substance	CAS Number	Estimated VP (at 25°C)
d-Limonene	5898-27-5	193
Linalool	78-70-6	11,1
β-pinene	127-91-3	334
Linalyl acétate	115-95-7	17,5
Ocimene	13877-91-3/ 3779-61-1	320
α-terpineol	98-55-5	2,62
Myrcene	123-35-3	320
Geranyl acetate	105-87-3	6,17
Geraniol	106-24-1	2,12
Nerolidol (trans)	7212-44-4	0,0789
Nerol	106-25-2	2,12
Farnesol (trans trans)	4602-84-0	0,00525
Neryl acetate	141-12-8	6,17
α-pinene	80-56-8	536
Sabinene	3387-41-5	981
Indole	120-72-9	1,61
Methyl anthranilate	134-20-3	2,63

The vapour pressure of the constituents ranges from 0.00525 to 536 Pa at 25°C.

The sum of the partial pressure is 58.22 Pa.

The value is corrected to the 5.01% of unknown constituents: based on the assumption that the average vapour pressure of the unknown constituents is similar to the one of the known constituents, the calculated initial vapor pressure is multiplied by 1/0.9499.

Applicant's summary and conclusion

Conclusions:

The initial vapour pressure of Neroli oil is 61.3 Pa at 25°C.

Executive summary:

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

As the vapour pressure varies as the composition of the NCS changes during evaporation, according to the NCS protocol, the vapour pressure for the individual known consituents were predicted (using the MPBPWIN v1.43 QSAR by US-EPA) and the sum of the partial pressure multiplied by the fractions in the NCS was calculated, and then corrected to take into accound the unknown constituents.

The vapour pressure of the constituents of Neroli Oil ranges between 0.00525 and 536 Pa at 25°C, and the initial vapour pressure of Neroli oil is of 61.3 Pa at 25°C.