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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:
01 May 2018
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
EPI Suite v4.11 (EPA Office of Pollution Prevention Toxics and Syracuse Research Corporation (SRC))

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

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS No. 485-72-3
SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Yes - Vapour pressure
- Unambiguous algorithm: No
- Defined domain of applicability: Currently there is no universally accepted definition of model domain.
- Appropriate measures of goodness-of-fit and robustness and predictivity: The accuracy of MPBPWIN's "suggested" VP estimate was tested on a dataset of 3037 compounds with known, experimental VP values between 15 and 30°C (the vast majority at 25 or 20°C). The results indicated that the estimation error increased as the vapour pressure (both experimental and estimated) decreased, especially when the vapour pressure decreased below 1x10-6 mm Hg (0.0001333 Pa). The estimation accuracy statistics were as follows:
• number = 3037
• r2 = 0.914
• std deviation = 1.057
• avg deviation = 0.644
- Mechanistic interpretation: Not applicable

5. APPLICABILITY DOMAIN
- Descriptor domain: The intended application domain of the model is organic chemicals. Inorganic and organometallic chemicals are generally outside the domain. Since Formononetin is an organic chemical it falls within the general applicability domain of the model. Currently there is no universally accepted definition of model domain. Vapour pressure estimates are more accurate for compounds within the Molecular Weight range of the training set compounds and/or that have less instances of a given fragment than the maximum for all training set compounds and/or that a compound has a functional group(s) or other structural features represented in the training set and for which fragment coefficient was developed.
- Structural and mechanistic domains: Most of the functional groups/ structural features of Formononetin are represented in the training set.
- Similarity with analogues in the training set: Not determined

6. ADEQUACY OF THE RESULT
The molecular weight of Formononetin falls within the applicability domain of the model, most of the functional groups/ structural features are represented in the training set and the model has accurately predicted both the melting and boiling points of the substance. Therefore, it can be considered that the MPBPWIN™ result is indicative of the vapour pressure of Formononetin.
Qualifier:
no guideline followed
Principles of method if other than guideline:
- Software tool used including version: EPI Suite v4.11 (EPA Office of Pollution Prevention Toxics and Syracuse Research Corporation (SRC))
- Model(s) used: MPBPWIN™ v1.43
- Model description: see field 'Justification for type of information'
- Justification of QSAR prediction: see field 'Justification for type of information'
GLP compliance:
no
Specific details on test material used for the study:
SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O
Key result
Test no.:
#1
Temp.:
25 °C
Vapour pressure:
0 Pa
Remarks on result:
other: QSAR predicted value
Conclusions:
The vapour pressure of Formononetin was estimated to be 2.27E-07 Pa at 25°C.

Description of key information

The vapour pressure of Formononetin at 25°C was estimated using the MPBPWIN™ model within EPI Suite (v4.11) and was found to be 2.27E-07 Pa.

Key value for chemical safety assessment

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

Additional information