Essential oil of Canarium commune (Burseraceae) obtained from gum by steam distillation

Vapour pressure

Link to relevant study record(s)

Reference

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

February 2017

Reliability:

2 (reliable with restrictions)

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

Justification for type of information:

1. SOFTWARE
iSafeRat® HA-QSAR toolbox v1.1

2. MODEL (incl. version number)
iSafeRat® HA-QSAR v1.3 to predict Vapour Pressure

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES code (see attached QPRF)

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:

yes

Remarks:

QSAR model

Principles of method if other than guideline:

A Quantitative Structure-Property Relationship (QSPR) model was used to calculate the vapour pressure of the test item. This QSPR model has been validated as a QSAR model to be compliant with the OECD recommendations for QSAR modeling (OECD, 2004) and predicts the endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following Guideline for Testing of Chemicals No. 104, "Vapour Pressure". The criterion predicted was the vapour pressure at 25°C in Pascals.

The determination was performed using a regression method in which validated boiling point values are plotted against the log of vapour pressure values, where the pressure is in Pascals. The comparison was made with other members of the same chemical group. The results are considered to be as accurate as those from a good quality OECD guideline 104 study.

GLP compliance:

no

Type of method:

other: QSAR

Key result

Temp.:

25 °C

Vapour pressure:

239 Pa

Remarks on result:

other: Constituent 1

Key result

Temp.:

25 °C

Vapour pressure:

0.505 Pa

Remarks on result:

other: Constituent 2

Key result

Temp.:

25 °C

Vapour pressure:

286 Pa

Remarks on result:

other: Constituent 3

Key result

Temp.:

25 °C

Vapour pressure:

1.8 Pa

Remarks on result:

other: Constituent 4

Key result

Temp.:

25 °C

Vapour pressure:

372 Pa

Remarks on result:

other: Constituent 5

Key result

Temp.:

25 °C

Vapour pressure:

7.58 Pa

Remarks on result:

other: Constituent 6

Key result

Temp.:

25 °C

Vapour pressure:

229 Pa

Remarks on result:

other: Constituent 7

Key result

Temp.:

25 °C

Vapour pressure:

160 Pa

Remarks on result:

other: Constituent 8

Key result

Temp.:

25 °C

Vapour pressure:

5.7 Pa

Remarks on result:

other: Constituent 9

Key result

Temp.:

25 °C

Vapour pressure:

544 Pa

Remarks on result:

other: Constituent 10

Key result

Temp.:

25 °C

Vapour pressure:

286 Pa

Remarks on result:

other: Constituent 11

Results

The results below are the vapour pressure values for 11 knwon constituents of the test item,a UVCB substance, anticipated during a study following the OECD Guideline No. 104.

The vapour pressure values are calculated as follows:

Constituents	vapour pressure (Pa) at 25 °C	95% confidence limits (Pa)
Constituent 1	239	227 – 252
Constituent 2	0.505	0.405 – 0.629
Constituent 3	286	272 – 302
Constituent 4	1.8	1.67 – 1.95
Constituent 5	372	352 – 392
Constituent 6	7.58	6.08 – 9.45
Constituent 7	229	217 – 241
Constituent 8	160	152 – 169
Constituent 9	5.7	5.27 – 6.17
Constituent 10	544	516 – 573
Constituent 11	286	272 – 302

Conclusions:

The vapour pressure of 11 major components of the substance (more than 90% of the composition) ranging between from 0.505 and 544 Pa at 25°C.

Executive summary:

A calculation method prediction was performed to assess the vapour pressure of the test item. This calculation method predicts the endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following Guideline for Testing of Chemicals No. 104. The criterion predicted was the vapour pressure in Pa at 25°C.

The vapour pressure determination was performed using a method based on a linear regression equations for a series of common structures (for example alkanes) have been generated using high quality vapour pressure data. In the majority of cases data for vapour pressure were obtained from the following methods described in the OECD Guideline No. 104: isoteniscope, dynamic, static, effusion (vapour pressure balance or loss of weight) and gas saturation methods. Likewise, data for boiling points were obtained from the following methods described in the OECD Guideline No. 103: DSC (Differential Scanning Calorimetry), DTA (Differential Thermal Analysis), dynamic method, capillary (Siwoloboff) method, ebulliometer, distillation and photocell detection.

The vapour pressure values of 11 major components of the substance (more than 90% of the composition) are calculated as follows (units=Pa):

Constituent 1:  239

Constituent 2 : 0.505

Constituent 3 : 286

Constituent 4 : 1.8

Constituent 5 : 372

Constituent 6 : 7.58

Constituent 7 : 229

Constituent 8 : 160

Constituent 9 : 5.7

Constituent 10 : 544

Constituent 11 : 286

Description of key information

The vapour pressure value of Elemicin is expected to be 1.80 Pa at 25°C. This value has been predicted using a HA-QSAR model (iSafeRat® vapour pressure v1.3).

Key value for chemical safety assessment

Vapour pressure:

1.8 Pa

at the temperature of:

25 °C