Tetradecafluorohexane

Vapour pressure

Administrative data

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

November 2018

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

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

Test guideline

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 104 (Vapour Pressure Curve)

Deviations:

not applicable

Remarks:

QSPR model adapted specifically from OECD test guideline 104

Principles of method if other than guideline:

This QSPR model has been validated as a QSAR model to be compliant with the OECD recommendations for QSAR modeling (OECD, 2004) (1) 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 (2).
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.

This model is based on a regression based approach where linear regression equations for a series of common structures (for example alkanes) have been generated using high quality vapour pressure data and are included in the iSafeRat® database.

GLP compliance:

no

Type of method:

other: QSAR, following OECD TG 104

Remarks:

OECD (2004) Principles for the validation, for regulatory purposes, of (Quantitative) Structure Activity- Relationship Models, http://www.oecd.org/env/ehs/risk-assessment/oecdquantitativestructure-activityrelationshipsprojectqsars.htm

Test material

Test material information

Constituent 1

Reference substance name:

Tetradecafluorohexane

EC Number:

206-585-0

EC Name:

Tetradecafluorohexane

Cas Number:

355-42-0

Molecular formula:

C6F14

IUPAC Name:

tetradecafluorohexane

Test material form:

liquid

Results and discussion

Vapour pressure

Key result

Temp.:

ca. 25 °C

Vapour pressure:

ca. 26.5 kPa

Remarks on result:

other: 95% confidence limits (kPa): 25.2 – 28.0

Applicant's summary and conclusion

Conclusions:

The test item falls within the applicability domain of the model and can therefore be considered a reliably prediction for the vapour pressure at 25°C. Therefore, this endpoint value can be considered valid for use in risk assessment and classification and labelling.

The vapour pressure at 25 °C of the test item was predicted as 26.5 kPa. 95% confidence interval (α = 0.05): 25.2 – 28.0 kPa.

Executive summary:

Introduction.

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) (1) 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" (2). The criterion predicted was the vapour pressure at 25°C in Pascals.

Methods.

The purpose of thein silicostudy was to determine the vapour pressure of the test item. 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.

Results.

The result below is the anticipated vapour pressure value following a study conducted according to OECD guideline 104. The vapour pressure is calculated as follows:

vapour pressure (kPa) at25°C	95% confidence limits(kPa)
26.5	25.2 –28.0