Essential oil Schinus Terebinthifolius (Anacardiaceae) obtained from red berries by supercritical carbon dioxide extraction (indicative)

Vapour pressure

Link to relevant study record(s)

Reference

Endpoint:

vapour pressure

Type of information:

other: QSAR and experimental data

Adequacy of study:

key study

Study period:

2017-06-25 to 2017-06-26

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: results from QSAR model and litterature data

Justification for type of information:

1. SOFTWARE
iSafeRat® toolbox – in Silico Algorithms For Environmental Risk And Toxicity version 2.3

2. MODEL (incl. version number)
iSafeRat® holistic HA-QSAR v1.7

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
α-pinene CC1=CCC2CC1C2(C)C
α-phellandrene CC1=CCC(C=C1)C(C)C
limonene CC1=CCC(CC1)C(=C)C
p-cymene CC1=CC=C(C=C1)C(C)C
β-phellandrene CC(C)C1CCC(=C)C=C1
carene (Δ3) CC1=CCC2C(C1)C2(C)C
germacrene D CC1=CCCC(=C)C=CC(CC1)C(C)C
germacrene D 1,10-epoxide C=C1C=CC(C(C)C)CCC2(C)OC2CC1
sabinene CC(C)C12CCC(=C)C1C2
β-pinene CC1(C2CCC(=C)C1C2)C
spathulenol CC1(C2C1C3C(CCC3(C)O)C(=C)CC2)C
elemol CC(=C)C1CC(CCC1(C)C=C)C(C)(C)O
myrcene CC(=CCCC(=C)C=C)C
β-caryophyllene CC1=CCCC(=C)C2CC(C2CC1)(C)C

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

5. APPLICABILITY DOMAIN
See attached QPRF:

6. ADEQUACY OF THE RESULT
See attached QPRF

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 104 (Vapour Pressure Curve)

Deviations:

not applicable

Remarks:

QSAR model

Principles of method if other than guideline:

The purpose of the in silico study was to determine the vapour pressure of the constituents of the test item at 25°C. The determination was performed using a Quantitative Structure-Property Relationship (QSPR) model which has been validated as QSAR models to be compliant with the OECD (2004) recommendations for QSAR modeling (refer to the QMRF with KREATiS QMRF identifier: KTS/QMRF/VAP/03 for further details). This model is applicable for chemicals generally classified as MOA 1 substances (non-polar narcotics) and ethers, esters, ketones, aldehydes, alcohols, acids and phenols. The algorithm is based on a linear regression in which validated boiling point values are plotted against the log of vapour pressure values. Some vapour pressure values are coming from literature.

GLP compliance:

no

Type of method:

other: QSAR model

Specific details on test material used for the study:

SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: confidential data
- Expiration date of the lot/batch: confidential data
- Purity test date: confidential data

STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: confidential data
- Stability under test conditions: confidential data
- Solubility and stability of the test substance in the solvent/vehicle: confidential data
- Reactivity of the test substance with the solvent/vehicle of the cell culture medium: confidential data

Temp.:

25 °C

Vapour pressure:

851 Pa

Remarks on result:

other: a-pinene

Temp.:

25 °C

Vapour pressure:

286 Pa

Remarks on result:

other: a-phellandrene

Temp.:

25 °C

Vapour pressure:

207 Pa

Remarks on result:

other: limonene

Temp.:

25 °C

Vapour pressure:

200 Pa

Remarks on result:

other: p-cymene

Temp.:

25 °C

Vapour pressure:

185 Pa

Remarks on result:

other: b-phellandrene

Temp.:

25 °C

Vapour pressure:

354 Pa

Remarks on result:

other: carene (Δ3)

Temp.:

25 °C

Vapour pressure:

7.35 Pa

Remarks on result:

other: germacrene D

Temp.:

25 °C

Vapour pressure:

372 Pa

Remarks on result:

other: sabinene

Temp.:

25 °C

Vapour pressure:

357 Pa

Remarks on result:

other: β-pinene

Temp.:

25 °C

Vapour pressure:

2.6 Pa

Remarks on result:

other: elemol

Temp.:

25 °C

Vapour pressure:

251 Pa

Remarks on result:

other: myrcene

Temp.:

25 °C

Vapour pressure:

9.7 Pa

Remarks on result:

other: β-caryophyllene

Temp.:

25 °C

Vapour pressure:

7.68 Pa

Remarks on result:

other: bicyclogermacrene

These values have been obtained using QSAR model and litterature data. For the calculated values, in silico studies have been provided as supporting study in this dossier.

Data source:

Constituents	vapour pressure (Pa) at 25 °C	95% confidence limits (Pa)	references
α-pinene	851	N/A	https://echa.europa.eu/fr/brief-profile/-/briefprofile/100.001.175, brief profile - Last updated: 11/07/2017
α-phellandrene	286	272 - 302	KREATiS (2017) Calculated value using iSafeRat® High-Accuracy QSAR model
limonene	207	N/A	[Boublik, T., Fried, V., and Hala, E., The Vapour Pressures of Pure Substances. Second Revised Edition. Amsterdam: Elsevier, 1984.] **PEER REVIEWED** (HSDB)
p-cymene	200	N/A	[Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1996)] **PEER REVIEWED** (HSDB)
β-phellandrene	185	N/A	CRC Handbook of Chemistry and Physics - 90th edition – 2009/2010 ed. Lide D.R. & Haynes W.M. Section 6 – Fluid Properties, Vapor Pressure, p.6-97
carene (Δ3)	354	N/A	https://echa.europa.eu/fr/brief-profile/-/briefprofile/100.033.367, brief profile - Last updated: 06/07/2017
germacrene D	7.35	6.98 - 7.75	KREATiS (2017) Calculated value using iSafeRat® High-Accuracy QSAR model
sabinene	372	352 - 392	KREATiS (2017) Calculated value using iSafeRat® High-Accuracy QSAR model
β-pinene	357	339 - 376	KREATiS (2017) Calculated value using iSafeRat® High-Accuracy QSAR model
elemol	2.6	N/A	https://echa.europa.eu/fr/brief-profile/-/briefprofile/100.041.660, brief profile - Last updated: 06/07/2017
myrcene	251	N/A	https://echa.europa.eu/fr/brief-profile/-/briefprofile/100.004.203, brief profile - Last updated: 11/07/2017
β-caryophyllene	9.70	9.20 - 10.2	KREATiS (2017) Calculated value using iSafeRat® High-Accuracy QSAR model
bicyclogermacrene	7.68	7.29 - 8.10	KREATiS (2017) Calculated value using iSafeRat® High-Accuracy QSAR model

Conclusions:

Individual Vapour Pressure of major constituents ranging between 2.6 and 851 Pa (only alpha-pinene > 500 Pa) at 25°C.
The UVCB substance is considered of low volatility (based on volatility bands criteria for occupational exposure (Chesar / ECETOC TRA), < 500 Pa).

Executive summary:

The vapour pressure of the test item was derived from the range of the individual values of 13 constituents, representing 93% of a typical composition.

Some data was found in literature sources and considered as reliable.

When not available, a Quantitative Structure-Property Relationship (QSPR) model was used. The algorithm is based on a linear regression in which validated boiling point values are plotted against the log of vapour pressure values. All of the constituents fall within the applicability domain of the model and were therefore reliably predicted for their vapour pressure.

The vapour pressure of the constituents were found in the range 2.6 to 372 Pa at 25°C for 12/13, one major (alpha-pinene) has a higher value at 851 Pa.

Description of key information

Individual Vapour Pressure of major constituents ranging between 2.6 and 851 Pa (only alpha-pinene > 500 Pa) at 25°C.

The UVCB substance is considered of low volatility.

Additional information

No experimental study was conducted on the test substance, as considered not relevant for an UVCB (driven by the most volatile constituent).

Instead, the individual values of 13 major constituents, representing 93% of a typical composition, were gathered from reliable literature sources, or estimated by QSAR when not publicly available. The result is expressed as a range, no key value was determined.