Cyclooctanone

Vapour pressure

Administrative data

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2019

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
EPISuite v4.11

2. MODEL (incl. version number)
MPBPWIN v.1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles : O=C(CCCCCC1)C1
CAS Num : 000502-49-8
Name : Cyclooctanone
MOL WT : 126.20

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The program predicts the vapour pressure of organic compounds based on the structure of the test substance. The program estimates also the boiling point and melting point. The vapor pressure model uses three methods, the Antoine method, the Grain method and the Mackay method described by Lyman (1990) and Neely and Blau (1985). The estimation is based on the boiling point and melting point. A precise description of the estimation domain is not available, however the molecular weight range of the training set (MW range of 16 to 943) and the precence of the functional groups should be considered.

5. APPLICABILITY DOMAIN
The molecular weight of the test substance is considered to be in the range of the traning set compounds. Similar structures of the test substance are present in the training set. Experimental values of the melting and boiling point are availlable for the substance from the experimental database and have used to estimate the vapour pressure of the substance.

6. ADEQUACY OF THE RESULT
The program MPMPWIN is commonly used to estimate the vapour pressure and is recommended in the practical guide "How to use and report (Q)SARs" (2016) for the endpoint vapour pressure. The test substance is in the molecular weight range of the training set. Additionally experimental value are available in the database of the program and have been used for estimation of the vapour pressure. Therefore the estimation is expected to be reliable.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2019

Report date:

2019

Materials and methods

Test guideline

Test guideline 1

Guideline:

other: EPI suite calculation (Q)SAR

Deviations:

no

Remarks:

see principles of method

Test guideline 2

Guideline:

other: REACh guidance document on QSAR chapter R.6

Principles of method if other than guideline:

QSAR estimation using EPISUITE v4.11 software and the MPBPWIN v1.43 model. Identifier used for input for the estimation is the CAS Number.

GLP compliance:

no

Type of method:

other: QSAR estimation

Test material

Test material information

Constituent 1

Reference substance name:

Cyclooctanone

EC Number:

207-940-2

EC Name:

Cyclooctanone

Cas Number:

502-49-8

Molecular formula:

C8H14O

IUPAC Name:

cyclooctanone

Results and discussion

Vapour pressure

Vapour pressure 1

Key result

Test no.:

#1

Temp.:

25 °C

Vapour pressure:

54 Pa

Remarks on result:

other: experimental VP from database (extrapolated)

Vapour pressure 2

Test no.:

#2

Temp.:

25 °C

Vapour pressure:

83.2 Pa

Remarks on result:

other: QSAR estimation

Remarks:

(Modified Antoine Method)

Vapour pressure 3

Key result

Test no.:

#3

Temp.:

25 °C

Vapour pressure:

70.5 Pa

Remarks on result:

other: QSAR estimation

Remarks:

(Modified Grain Method)

Vapour pressure 4

Test no.:

#4

Temp.:

25 °C

Vapour pressure:

78.7 Pa

Remarks on result:

other: QSAR estimation

Remarks:

(Mackay Method)

Vapour pressure 5

Test no.:

#5

Temp.:

25 °C

Vapour pressure:

59.6 Pa

Remarks on result:

other: QSAR estimation

Remarks:

Subcooled liquid VP (exp database VP)

Applicant's summary and conclusion

Conclusions:

The vpaour pressure has been estimated by QSAR program (MPBPVP v.1.43) to be 70.5 Pa at 25°C using the modified Grain Method. An experimental value of 54.4 Pa is also available from the experimental database.