Sage, Salvia officinalis, ext.

Vapour pressure

Link to relevant study record(s)

Reference

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

November 3th, 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 v 1.3 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:

51.6 Pa

Remarks on result:

other: Constituent 1

Key result

Temp.:

25 °C

Vapour pressure:

40 Pa

Remarks on result:

other: Constituent 2

Key result

Temp.:

25 °C

Vapour pressure:

163 Pa

Remarks on result:

other: Constituent 3

Key result

Temp.:

25 °C

Vapour pressure:

51.6 Pa

Remarks on result:

other: Constituent 4

Key result

Temp.:

25 °C

Vapour pressure:

463 Pa

Remarks on result:

other: Constituent 5

Key result

Temp.:

25 °C

Vapour pressure:

9.24 Pa

Remarks on result:

other: Constituent 6

Key result

Temp.:

25 °C

Vapour pressure:

544 Pa

Remarks on result:

other: Constituent 7

Key result

Temp.:

25 °C

Vapour pressure:

9.7 Pa

Remarks on result:

other: Constituent 8

Key result

Temp.:

25 °C

Vapour pressure:

10.9 Pa

Remarks on result:

other: Constituent 9

Key result

Temp.:

25 °C

Vapour pressure:

357 Pa

Remarks on result:

other: Constituent 10

Key result

Temp.:

25 °C

Vapour pressure:

181 Pa

Remarks on result:

other: Constituent 11

Key result

Temp.:

25 °C

Vapour pressure:

239 Pa

Remarks on result:

other: Constituent 12

Key result

Temp.:

25 °C

Vapour pressure:

343 Pa

Remarks on result:

other: Constituent 13

Key result

Temp.:

25 °C

Vapour pressure:

21.5 Pa

Remarks on result:

other: Constituent 14

Key result

Temp.:

25 °C

Vapour pressure:

160 Pa

Remarks on result:

other: Constituent 15

Key result

Temp.:

25 °C

Vapour pressure:

229 Pa

Remarks on result:

other: Constituent 16

Key result

Temp.:

25 °C

Vapour pressure:

23.5 Pa

Remarks on result:

other: Constituent 17

Key result

Temp.:

25 °C

Vapour pressure:

12.7 Pa

Remarks on result:

other: Constituent 18

Key result

Temp.:

25 °C

Vapour pressure:

372 Pa

Remarks on result:

other: Constituent 19

The results below are the vapour pressure values anticipated during a study following the OECDGuideline No. 104.The vapour pressure values are calculated as follows:

Constituents	vapour pressure (Pa) at 25 °C	95% confidence limits (Pa)
1	51.6	47.6 – 55.9
2	40.0	36.9 – 43.3
3	163	150 – 176
4	51.6	47.6 – 55.9
5	463	439 - 488
6	9.24	8.77 – 9.74
7	544	516 - 573
8	9.70	9.20 – 10.2
9	10.9	8.77 – 13.6
10	357	339 – 376
11	181	171 – 190
12	239	227 - 252
13	343	325 – 361
14	21.5	19.9 – 23.3
15	160	152 – 169
16	229	217 – 241
17	23.5	18.9 - 29.3
18	12.7	10.2 – 15.8
19	372	352 – 392

Conclusions:

19 major components of the substance (more than 98% of the composition) ranging from 9.24 to 544 Pa (estimated by QSAR).

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.

Constituents	vapour pressure (Pa) at 25 °C	95% confidence limits (Pa)
1	51.6	47.6 – 55.9
2	40.0	36.9 – 43.3
3	163	150 – 176
4	51.6	47.6 – 55.9
5	463	439 - 488
6	9.24	8.77 – 9.74
7	544	516 - 573
8	9.70	9.20 – 10.2
9	10.9	8.77 – 13.6
10	357	339 – 376
11	181	171 – 190
12	239	227 - 252
13	343	325 – 361
14	21.5	19.9 – 23.3
15	160	152 – 169
16	229	217 – 241
17	23.5	18.9 - 29.3
18	12.7	10.2 – 15.8
19	372	352 – 392

Description of key information

The vapour pressure of the constituents of the substance (19 major components of the substance covering more than 98% of the composition) ranging from 9.24 to 544 Pa (estimated by QSAR).

Additional information

No study was conducted on the test item itself.

The test item is a natural complex substance (NCS). It is a mixture of several constituents, but 19 of them represent more than 98% of that mixture.

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 of test item was calculated as follows:

Constituents	vapour pressure (Pa) at 25 °C	95% confidence limits (Pa)
1	51.6	47.6 – 55.9
2	40.0	36.9 – 43.3
3	163	150 – 176
4	51.6	47.6 – 55.9
5	463	439 - 488
6	9.24	8.77 – 9.74
7	544	516 - 573
8	9.70	9.20 – 10.2
9	10.9	8.77 – 13.6
10	357	339 – 376
11	181	171 – 190
12	239	227 - 252
13	343	325 – 361
14	21.5	19.9 – 23.3
15	160	152 – 169
16	229	217 – 241
17	23.5	18.9 - 29.3
18	12.7	10.2 – 15.8
19	372	352 – 392

The substance is a UVCB with constituents having different vapour pressures. In addition we can not anticipate the impact of the interactions between the constituents and the influence of the physical state of the substance on the whole substance vapour pressure.

Therefore we considered the vapour pressure of the 19 constituents of the substance and no single key value was retained (nor calculated weighted Vapour pressure nor worst-case).