2H-Pyran-2-one, tetrahydro-5-pentyl-

Boiling point

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

boiling point

Type of information:

experimental study

Adequacy of study:

key study

Study period:

Experimental dates: 03 April to 31 July 2019

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Remarks:

The study was conducted according to an internationally recognised method, and under GLP. No deviation affected the quality of the study. The substance is adequately characterised. Therefore full validation applies.

Qualifier:

according to guideline

Guideline:

OECD Guideline 103 (Boiling Point)

Version / remarks:

1995

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.2 (Boiling Temperature)

Version / remarks:

Commission Regulation (EC) No 440/2008

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Remarks:

issued 01/08/2019

Type of method:

differential scanning calorimetry

Specific details on test material used for the study:

Storage Conditions: Refrigerated (2 to 8°C), dark, in an amber glass bottle.

Key result

Boiling pt.:

ca. 300 °C

Atm. press.:

ca. 1 atm

Decomposition:

yes

Decomp. temp.:

>= 160 °C

An exotherm from approximately 160°C indicated decomposition of the test item, while a very broad endotherm centred at approximately 300°C was consistent with boiling of the degraded sample. A black residue was present in the crucible after testing.

Executive summary:

The boiling point of the test substance was determined under GLP according to OECD103/EU A2 guidelines.

A first test with the Siwoloboff capillary method suggested degradation upon heating, which was confirmed using the Differential Scanning Calorimetry (DSC) method.

The substance decomposes from ca 160°C, before boiling..

Reference 2

Endpoint:

boiling point

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

July 20, 2020

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source

Justification for type of information:

1. SOFTWARE
EPI Suite (US EPA) v4.1

2. MODEL (incl. version number)
MPBPWIN v1.43 (September 2010)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C1CCC(CCCCC)CO1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
generally acknowledged source

5. APPLICABILITY DOMAIN
The model is considered suitable as all fragments are described and for MW < 1000 g/mol.

6. ADEQUACY OF THE RESULT
The estimation is provided to be used as input for the prediction of Vapour Pressure, as the bp could not be experimentally determined.

Principles of method if other than guideline:

QSAR calculation

GLP compliance:

no

Boiling pt.:

283.16 °C

Atm. press.:

1 atm

adapted Stein and Brown method

Executive summary:

The vapour pressure of the substance was modelled with the MBBPVP Vapour Pressure Estimation tool, which is part of the US EPA Episuite modelling tool box.

The substance was characterised with its SMILES code.

The predicted normal Boiling Point is 283°C.

Description of key information

The substance decomposes from ca 160°C, before boiling..

Additional information

A fully reliable experimental study, conducted according to a recognized OECD/EU method and under GLP, is available.

It is considered as a key study, however, as the substance was found to decompose, no transition value can be retained as key data.

As a supporting information, the QSAR calculated boiling point was also provided, as the input is needed to estimated the Vapour Pressure.