Batilol

Vapour pressure

Administrative data

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

10th September, 2018

Reliability:

1 (reliable without restriction)

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:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6 (QSPR model adapted specifically from OECD test guideline 104)

Principles of method if other than guideline:

Principle:

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 (4).

Methodology:

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: QSPR model adapted specifically from OECD test guideline 104

Test material

Test material information

Constituent 1

Reference substance name:

Batilol

EC Number:

208-874-7

EC Name:

Batilol

Cas Number:

544-62-7

Molecular formula:

C21H44O3

IUPAC Name:

3-(octadecyloxy)propane-1,2-diol

Test material form:

solid: particulate/powder

Specific details on test material used for the study:

Smiles: CCCCCCCCCCCCCCCCCCOCC(O)CO
data used as the input: Boiling Point = 419,2°C

Results and discussion

Vapour pressure

Key result

Test no.:

#1

Temp.:

ca. 25 °C

Vapour pressure:

ca. 0 Pa

Remarks on result:

other: 95% confidence limits (Pa): 3.55E-04 – 5.52E-04

Applicant's summary and conclusion

Executive summary:

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". The criterion predicted was the vapour pressure at 25°C in Pascals.

The calculated vapour pressure at 25°C was 4.43E-04 Pa (95% confidence limits: 3.55E-04 – 5.52E-04 Pa)