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Vapour pressure

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Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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 AND MODEL
EPI Suite version 4.11
MPBPWIN v1.43

2. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : O(c(ccc(O)c1)c1)c(cccc2)c2
NAME : Phenol, 4-phenoxy-
CAS Number : 831-82-3

3. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
No formal QMRF assessment of the model is currently available, however, the user's guide describes all the information.
- Methodology
MPBPWIN estimates vapor pressure (VP) by three separate methods: (1) the Antoine method, (2) the modified Grain method, and (3) the Mackay method.  All three use the normal boiling point to estimate VP
(1) Antoine Method: Chapter 14 of Lyman et al (1990) includes the description of the Antoine method used by MPBPWIN.  It was developed for gases and liquids.
(2) Modified Grain Method: Chapter 2 of Lyman (1985) describes the modified Grain method used by MPBPWIN.  This method is a modification and significant improvement of the modified Watson method.  It is applicable to solids, liquids and gases.  
(2) Mackay Method: Mackay derived the following equation to estimate VP (Lyman, 1985): ln P  =  -(4.4 + ln Tb)[1.803(Tb/T - 1) - 0.803 ln(Tb/T)] - 6.8(Tm/T - 1) where Tb is the normal boiling pt (K), T is the VP temperature (K) and Tm is the melting pt (K).  The melting point term is ignored for liquids.  It was derived from two chemical classes: hydrocarbons (aliphatic and aromatic) and halogenated compounds (again aliphatic and aromatic).

MPBPWIN reports the VP estimate from all three methods.  It then reports a "suggested" VP.  For solids, the modified Grain estimate is the suggested VP.  For liquids and gases, the suggested VP is the average of the Antoine and the modified Grain estimates.  The Mackay method is not used in the suggested VP because its application is currently limited to its derivation classes.

4. APPLICABILITY DOMAIN
No formal QMRF assessment of the model is currently available, however, the user's guide describes all the information.
- Descriptor domain: there is no universally accepted definition of model domain. users may wish to consider :
1 - The possibility that property estimates are less accurate for compounds outside the Molecular Weight range of the training set compounds [16 – 1 238 mg/mol]
2- And/or that have more instances of a given fragment than the maximum for all training set compounds.
3- 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.
- Similarity with analogues in the training set: the MPBPWIN training and validation datasets can be downloaded from the Internet at: http://esc.syrres.com/interkow/EpiSuiteData.htm

5. References
Lyman, W.J.  1985.   In: Environmental Exposure From Chemicals. Volume I., Neely,W.B. and Blau,G.E. (eds), Boca Raton, FL: CRC Press, Inc., Chapter 2.
Lyman, W.J., Reehl, W.F. and Rosenblatt, D.H.   1990.   Handbook of Chemical Property Estimation Methods.  Washington, DC: American Chemical Society, Chapter 14.
Guideline:
other: REACh Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: EPI Suite version 4.11
- Model(s) used: MPBPWIN v1.43 (2000)
- Model description: see field 'Justification for type of information"
- Justification of QSAR prediction: see field 'Attached justification'
GLP compliance:
no
Specific details on test material used for the study:
SMILES : O(c(ccc(O)c1)c1)c(cccc2)c2
Temp.:
ca. 25 °C
Vapour pressure:
ca. 0 mm Hg
Remarks on result:
other: QSAR predicted value

MPBPWIN predicted that 4 -Phenoxyphenol has a Vapour Pressure = 0.000075 mmHg

Conclusions:
MPBPWIN predicted that 4 -Phenoxyphenol has a Vapour Pressure = 0.000075 mmHg
Executive summary:

MPBPWIN predicted that 4 -Phenoxyphenol has a Vapour Pressure = 0.000075 mmHg (0.01 Pa)

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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 AND MODEL
OPERA-Model for Vapor Pressure
OPERA v1.5

2. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : O(c(ccc(O)c1)c1)c(cccc2)c2
NAME : Phenol, 4-phenoxy-
CAS Number : 831-82-3

3. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See QMRF_VaporPressure_PhenoxyPhenol-OPERA_Q17-14-0013

4. APPLICABILITY DOMAIN
See QMRF_VaporPressure_PhenoxyPhenol-OPERA_Q17-14-0013
Guideline:
other:
Version / remarks:
REACH guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: OPERA-model for Vapor Pressure
- Model(s) used: v1.5 (2016)
- Model description: see field 'Justification for type of information"
- Justification of QSAR prediction: see field 'Attached justification'
GLP compliance:
no
Specific details on test material used for the study:
SMILES : O(c(ccc(O)c1)c1)c(cccc2)c2
Temp.:
ca. 25 °C
Vapour pressure:
ca. 0 mm Hg
Remarks on result:
other: QSAR predicted value

OPERA predicted that 4 -Phenoxyphenol has a Vapor Pressur = 3.97x10-5 mmHg at 25°C.

Conclusions:
OPERA predicted that 4 -Phenoxyphenol has a Vapor Pressur = 3.97x10-5 mmHg at 25°C.
Executive summary:

OPERA predicted that 4 -Phenoxyphenol has a Vapor Pressur = 3.97x10-5 mmHg at 25°C (0.0053 Pa).

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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 AND MODEL
TEST Version 4.2.1

2. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : O(c(ccc(O)c1)c1)c(cccc2)c2
NAME : Phenol, 4-phenoxy-
CAS Number : 831-82-3

3. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL AND APPLICABILITY DOMAIN
No formal QMRF assessment of the model is currently available, however, the user's guide describes all the information.
- Defined endpoint: Vapor Pressure
- Domains : TEST uses different QSAR domains: Hierarchical method, FDS method, group contribution method and nearest neighbor method.
- Statistical validation: the prediction statistics were excellent and again the consensus method achieved the best results. The prediction results for the consensus method are
Hierarchical, R²=0.956
FDA, R²=0.946
Group contribution, R²=0.929
Nearest neighbor, R²=0.878
Consensus, R²= 0.954
- Domain of applicability: Vapor pressure is defined as the pressure of a vapor in mmHg in thermodynamic equilibrium with its condensed phases in a closed system. The vapor pressure at 25°C for 2511 chemicals was obtained from the database in EPI Suite. The modelled property was Log10(vapor pressure mmHg).
Guideline:
other: REACh Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: Test version 4.2.1
- Model(s) used: Hierarchical method, FDS method, group contribution methdod and nearest neighbor method.
- Model description: see field 'Justification for type of information"
- Justification of QSAR prediction: see field 'Attached justification'
GLP compliance:
no
Specific details on test material used for the study:
SMILES : O(c(ccc(O)c1)c1)c(cccc2)c2
Temp.:
ca. 25 °C
Vapour pressure:
ca. 0 mm Hg
Remarks on result:
other: QSAR predicted

TEST predicted that 4 -Phenoxyphenol has a Vapor pressure = 0.000296 mmHg.

Conclusions:
TEST predicted that 4 -Phenoxyphenol has a Vapor pressure = 0.000296 mmHg.
Executive summary:

TEST predicted that 4 -Phenoxyphenol has a Vapor pressure = 0.000296 mmHg (0.039 Pa)

Description of key information

QSAR prediction predicted that 4 -PhenoxyPhenol has a Vapor Pressure:

  • 0.0053 Pa with OPERA
  • 0.01 Pa with MPBPWIN
  • 0.039 Pa with TEST.

All this data indicates that 4 -phenoxyphenol has a low Vapor Pressure.

MPBPWIN uses the normal boiling point to estimate the Vapor Pressure value; other QSARs use dataset.

For 4 -phenoxyphenol the boiling test is an experimental value. Consequently, the value of MPBPWIN is retained.

Key value for chemical safety assessment

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

Additional information