1-chloro-4-(n-propoxy)-5-thioxanthen-10-one

Vapour pressure

Link to relevant study record(s)

Reference

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

key study

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 limited documentation / justification

Justification for type of information:

1. SOFTWARE:
EPI SUITE

2. MODEL (incl. version number):
MPBPWIN v1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:

Smiles : CCCOc1ccc(c2c1sc3ccccc3c2=O)Cl


4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL

- Defined endpoint:
vapour pressure at 25°C i.e. identical to OECD 104.

- Unambiguous algorithm:
provided in EPIsuite Help, including bibliographic references and all equations.

- Defined domain of applicability:

Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that property estimates are less accurate for compounds outside the Molecular Weight range of the training set compounds, and/or that have more instances of a given fragment than the maximum for all training set compounds.  It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed.  These points should be taken into consideration when interpreting model results. The complete training sets for MPBPWIN's estimation methodology are not available.  Therefore, describing a precise estimation domain for this methodology is not possible.
The current applicability of the MPBPWIN methodology is best described by its accuracy in predicting vapor pressure as described above in the Accuracy section.

- Appropriate measures of goodness-of-fit and robustness and predictivity:
boiling point estimation domain and vapour pressure from boiling point estimation domains are detailed in EPIsuite Help .

- Mechanistic interpretation:

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain:
- Structural domain:
- Mechanistic domain:
- Similarity with analogues in the training set:
- Other considerations (as appropriate):

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]

Principles of method if other than guideline:

The vapor pressure was estimated using the MPBPWIN v1.43 model in the US EPA EPI-Suite v4.11 computer model by the modified Grain method.

GLP compliance:

no

Type of method:

other: Not applicable: calculation using EPISuite software (Modified Grain Method). 

Key result

Test no.:

#1

Temp.:

25 °C

Vapour pressure:

ca. 0 Pa

Remarks on result:

not measured/tested

Conclusions:

Using EPISuite software (Modified Grain Method), the vapour pressure of the substance was estimated to be 0.000083 Pa at 25°C.

Description of key information

Using EPISuite software (Modified Grain Method), the vapour pressure of the substance was estimated to be 0.000083 Pa at 25°C.

Key value for chemical safety assessment

Vapour pressure:

0 Pa

at the temperature of:

25 °C