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Vapour pressure

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Reference
Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
From 28 to 29 June 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 codes of the constituents (see attached QPRF of each constituent)

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:
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 consituents of the test item , a Natural Complex Substance. 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 the 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
Test no.:
#1
Temp.:
25 °C
Vapour pressure:
63.7 Pa
Remarks on result:
other: Constituent 1
Key result
Test no.:
#2
Temp.:
25 °C
Vapour pressure:
51.6 Pa
Remarks on result:
other: Constituent 2
Key result
Test no.:
#3
Temp.:
25 °C
Vapour pressure:
463 Pa
Remarks on result:
other: Constituent 3
Key result
Test no.:
#4
Temp.:
25 °C
Vapour pressure:
163 Pa
Remarks on result:
other: Constituent 4
Key result
Test no.:
#5
Temp.:
25 °C
Vapour pressure:
10.9 Pa
Remarks on result:
other: Constituent 5
Key result
Test no.:
#6
Temp.:
25 °C
Vapour pressure:
12.4 Pa
Remarks on result:
other: Constituent 6
Key result
Test no.:
#7
Temp.:
25 °C
Vapour pressure:
32.8 Pa
Remarks on result:
other: Constituent 7
Key result
Test no.:
#8
Temp.:
25 °C
Vapour pressure:
229 Pa
Remarks on result:
other: Constituent 8
Key result
Test no.:
#9
Temp.:
25 °C
Vapour pressure:
12.7 Pa
Remarks on result:
other: Constituent 9
Key result
Test no.:
#10
Temp.:
25 °C
Vapour pressure:
30.9 Pa
Remarks on result:
other: Constituent 10

Results

The results below are the vapour pressure values for each constituent 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

63.7

60.5 - 67.2

Constituent 2

51.6

47.6 - 55.9

Constituent 3

463

439 - 488

Constituent 4

163

150 - 176

Constituent 5

10.9

8.77 - 13.6

Constituent 6

12.4

11.5 - 13.4

Constituent 7

32.8

26.3 - 40.9

Constituent 8

229

217 - 241

Constituent 9

12.7

10.2 - 15.8

Constituent 10

30.9

28.5 - 33.4

Conclusions:
The vapour pressure values of constituents are between 10.9 and 463 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 of the individual constituents of the mixture was performed usinga 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 10 majors components (covering more than 70% of the substance composition) are calculated as follows:

Constituents 

vapour pressure (Pa) at 25 °C

Constituent 1

63.7

Constituent 2

51.6

Constituent 3

463

Constituent 4

163

Constituent 5

10.9

Constituent 6

12.4

Constituent 7

32.8

Constituent 8

229

Constituent 9

12.7

Constituent 10

30.9

Description of key information

10 major components of the substance (more than 70% of the composition) ranging between 10.9 and 463 Pa (estiimated by QSAR).

Key value for chemical safety assessment

Additional information

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 of the individual constituents of the mixture 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 are calculated as follows:

Constituents 

vapour pressure (Pa) at 25 °C

Constituent 1

63.7

Constituent 2

51.6

Constituent 3

463

Constituent 4

163

Constituent 5

10.9

Constituent 6

12.4

Constituent 7

32.8

Constituent 8

229

Constituent 9

12.7

Constituent 10

30.9