2,4-diethyl-9H-thioxanthen-9-one

Vapour pressure

Link to relevant study record(s)

Reference

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2017/10/20

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
MpBpWin (US EPA, 2000)

2. MODEL (incl. version number)
v.4.13

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCc1cc(CC)c2Sc3ccccc3C(=O)c2c1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to the attached QMRF report

5. APPLICABILITY DOMAIN
Please refer to the attached QPRF report

Guideline:

other: REACH Guidance on QSAR R.6

Principles of method if other than guideline:

- Software tool(s) used including version: EPIWIN v.4.1
- Model(s) used: MpBpWIN v.1.43
- Model description: see field 'Justification for non-standard information' and 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information' and 'Attached justification'

Type of method:

other: QSAR prediction according to Modified Grain Method

Specific details on test material used for the study:

not applicable

Temp.:

25 °C

Vapour pressure:

0 mm Hg

Remarks on result:

other:

Remarks:

The results calculated by MpBpWin according to the Modified Grain Method using the measured boiling point of 423.7°C and melting point of 72.8°C.

SMILES : CCc1cc(CC)c2Sc3ccccc3C(=O)c2c1

CHEM :

MOL FOR: C17 H16 O1 S1

MOL WT : 268.38

------------------------ SUMMARY MPBPWIN v1.43 --------------------

Boiling Point: 397.65 deg C (Adapted Stein and Brown Method)

Melting Point: 282.48 deg C (Adapted Joback Method)

Melting Point: 118.53 deg C (Gold and Ogle Method)

Mean Melt Pt : 200.50 deg C (Joback; Gold,Ogle Methods)

Selected MP: 151.32 deg C (Weighted Value)

Vapor Pressure Estimations (25 deg C):

(Using BP: 423.70 deg C (user entered))

(Using MP: 72.80 deg C (user entered))

VP: 1.01E-007 mm Hg (Antoine Method)

: 1.35E-005 Pa (Antoine Method)

VP: 7.75E-007 mm Hg (Modified Grain Method)

: 0.000103 Pa (Modified Grain Method)

VP: 1.54E-006 mm Hg (Mackay Method)

: 0.000205 Pa (Mackay Method)

Selected VP: 7.75E-007 mm Hg (Modified Grain Method)

: 0.000103 Pa (Modified Grain Method)

Subcooled liquid VP: 2.19E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000292 Pa (25 deg C, Mod-Grain method)

The result of the modified grain method without entering measured values is 4.9E-7 mm Hg.

Conclusions:

The following result was obtained: 7.75E-007 mm Hg (0.000103 Pa) (Modified Grain Method).

Executive summary:

The vapour pressure was predicted with the QSAR MpBpWin v1.43 (US EPA, 2000). The measured boiling point of 423.7°C and measured melting point of 72.8°C were entered for the prediction. The following result was obtained: 7.75E-007 mm Hg (0.000103 Pa) (Modified Grain Method).

Description of key information

vapour pressure at 25°C [predicted with MpBpWin v1.43 (US EPA, 2000)]: 7.75E-007 mm Hg (0.000103 Pa) [Modified Grain Method; the measured boiling point of 423.7°C and measured melting point of 72.8°C were entered for the prediction]

Key value for chemical safety assessment

Vapour pressure:

0 Pa

at the temperature of:

25 °C

Additional information

The vapour pressure was predicted with the QSAR MpBpWin v1.43 (US EPA, 2000). The measured boiling point of 423.7°C and measured melting point of 72.8°C were entered for the prediction.

A reliability score of 2 was assigned, in accordance with the criteria for assigning data quality in line with the principles described by Klimisch (1997) and ECHA`s Practical guide [How to use and report (Q)SARs, Version 3.1, July 2016] that defines a maximum of 2.