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Physical & Chemical properties

Vapour pressure

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Reference
Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2018
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

2. MODEL (incl. version number)
Mpbpwin Version 1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
c1(C(=O)c2cc(C(=O)c3ccc(O)cc3)ccc2)ccc(O)cc1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Vapour pressure
- Unambiguous algorithm: Modified Grain method. This method calculate the boiling of the compound (if experimental value is not available) and used this parameter to calculate the vapour pressure.
- Defined domain of applicability: Molecular weight range of the training set compounds
- Appropriate measures of goodness-of-fit and robustness and predictivity: the coefficient of correlation is 0.914 (r²)
- Mechanistic interpretation: No information available

5. APPLICABILITY DOMAIN
- Descriptor domain: Molecular weight of the test item is included in the molecular weight range of the training set compounds.
- Structural and mechanistic domains: No information available
- Similarity with analogues in the training set: No information available

6. ADEQUACY OF THE RESULT
According to REACH regulation, if melting point is between 200°C and 300°C a limit value of vapour pressure obtained with a recognised calculation method is sufficient to fulfil the regulatory requirement. The test item vapour pressure was estimated with a recognised QSAR program for which the validity crietria are fulfilled. Therefore the value obtained can be used for regulatory purpose.
Reason / purpose:
reference to other study
Reason / purpose:
reference to other study
Qualifier:
according to
Guideline:
other: REACH Guidance on QSARs R.6
GLP compliance:
not specified
Type of method:
other: QSAR estimation
Key result
Test no.:
#1
Temp.:
25 °C
Vapour pressure:
0 Pa

As the test item is a solid at ambient temperature, the Modified Grain method estimate was the sugessted vapour pressure.

Detailed results obtained with Mpbpwin:

 

Vapor Pressure Estimations (25 °C):

(Using BP: 350°C (user entered))

(Using MP: 215.00 °C (user entered))

VP: 4.25E-8 mm Hg (Antoine Method): 5.67E-6 Pa (Antoine Method)

VP: 1.03E-7 mm Hg (Modified Grain Method): 1.37E-5 Pa (Modified Grain Method)

VP: 3.44E-6 mm Hg (Mackay Method): 0.000459 Pa (Mackay Method)

Selected VP: 1.03E-7 mm Hg (Modified Grain Method): 1.37E-5 Pa (Modified Grain Method)

Subcooled liquid VP: 1.09E-5 mm Hg (25 °C, Mod-Grain method): 0.00145 Pa (25 °C, Mod-Grain method)

Conclusions:
The estimated vapour pressure of the test item at 25°C is 0.0000137 Pa.
Executive summary:

The vapour pressure of the test item was estimated with a recognised QSAR program according to REACH Guidance on QSARs R.6. (May 2008). The modified Grain method was used to calculate the vapour pressure. The decomposition value has been used as boiling point inforamtion in the MPBPWIN program in order to be used for the vapour pressure calculation.

The estimated vapour pressure of the test item at 25°C is 0.0000137 Pa.

According to REACH regulation Annex VII point 7.5 column 2 (consolidated version 10-October-2017), if melting point is between 200°C and 300°C a limit value of vapour pressure obtained with a recognised calculation method is sufficient to fulfil the regulatory requirement. The test item vapour pressure was estimated with a recognised QSAR program for which the validity crietria are fulfilled. Therefore the value obtained can be used for regulatory purpose.

Description of key information

The test item vapour pressure was estimated using a recognised QSAR and according to REACH Guidance on QSARs R.6 (May 2008).

Key value for chemical safety assessment

Vapour pressure:
0 Pa
at the temperature of:
25 °C

Additional information

According to REACH regulation Annex VII point 7.5 column 2 (consolidated version 10-October-2017)

if melting point is between 200°C and 300°C a limit value of vapour pressure obtained with a recognised calculation method is sufficient to fulfil the regulatory requirement. The vapour pressure of the test item was estimated with a recognised QSAR program for which the validity criteria are fulfilled. Therefore the value obtained can be used for regulatory purpose.