Tagetes minuta, 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:

25 September 2017 - 29 September 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
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 constituents 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

Test no.:

#1

Temp.:

25 °C

Vapour pressure:

239 Pa

Remarks on result:

other: Constituent 1

Key result

Test no.:

#2

Temp.:

25 °C

Vapour pressure:

379 Pa

Remarks on result:

other: Constituent 2

Key result

Test no.:

#3

Temp.:

25 °C

Vapour pressure:

144 Pa

Remarks on result:

other: Constituent 3

Key result

Test no.:

#4

Temp.:

25 °C

Vapour pressure:

82.6 Pa

Remarks on result:

other: Constituent 4

Key result

Test no.:

#5

Temp.:

25 °C

Vapour pressure:

48 Pa

Remarks on result:

other: Constituent 5

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	239	227 – 252
constituent 2	379	360 – 400
constituent 3	144	133 – 156
constituent 4	82.6	76.3 – 89.4
constituent 5	48.0	44.3 – 52.0

Conclusions:

The vapour pressure values of constituents are between 48.0 and 379 Pa at 25°C.

Executive summary:

A calculation method prediction was performed to assess the vapour pressure of the constituents of 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 of 5 majors components (covering more than 89% of the composition of the substance) are calculated as follows:

Constituent 1     239

Constituent 2     379

Constituent 3     144

Constituent 4     82.6

Constituent 5 48.0

Description of key information

5 major components of the substance (more than 89% of the composition) ranging from 48 and 379 Pa at 25°C.

Additional information

No study was conducted on the oil itself.

A calculation method prediction was performed to assess the vapour pressure of the constituents of 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 (Pa) are calculated as follows:

Constituent 1     239

Constituent 2     379

Constituent 3     144

Constituent 4     82.6

Constituent 5 48.0