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EC number: 945-883-1 | CAS number: 1379424-11-9
Physical & Chemical properties
Vapour pressure
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Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- December 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE : program MPBPWIN included in EPISUITE (Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11)
2. MODEL (incl. version number) : MPBWIN 1.43
MPBPWIN estimates the boiling point (at 760 mm Hg), melting point and vapor pressure of organic compounds. MPBPWIN requires only a chemical structure to make these predictions. Structures are entered into MPBPWIN by SMILES (Simplified Molecular Input Line Entry System) notations. The estimation methodologies used by MPBPWIN are outlined in the methodology sections for Boiling Point, Melting Point and Vapor Pressure, in the Help menu of the EPI Suite software.
The estimation methodology for boiling point has been adapted from the Stein and Brown method ("Estimation of Normal Boiling Points from Group Contributions", J. Chem. Inf. Comput. Sci. 34: 581-87, 1994).
Vapor Pressure is estimated by three methods; all three methods use the boiling point. The first is the Antoine method (see Chapter 14 of W.J. Lyman's book "Handbook of Chemical Property Estimation Methods", Washington, DC: American Chemical Society, 1990). The second is the modified Grain method (see page 31 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985). The third is the Mackay method (see page 31-2 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985).
For solids, a melting point is required to adjust the vapor pressure from a subcooled (supercooled) liquid to a solid. Data entry allows measured BP and MP to be to used; when entered, the measured values are used instead of the estimated values.
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Constituent DPE777777
SMILES : O=C(CCCCCC)OCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC
MOL FOR: C52 H94 O13
MOL WT : 927.32
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Vapour Pressure in Pa or mm Hg, calculated at a given temperature (20 ºC in this case) based on the experimental or on the calculated boiling point. Estimations are possible at any temperature.
- Unambiguous algorithm: see attached justification
- Defined domain of applicability: see attached justification
- Appropriate measures of goodness-of-fit and robustness and predictivity: see attached justification
-Mechanistic interpretation, if possible: vapour pressure is calculated on the basis of the (calculated) boiling point, according to the algorithms described in the attached justification. The mechanistic character of the method is achieved.
Description of methodology outlined in:
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.
5. APPLICABILITY DOMAIN
See attached justification
The complete test sets of experimental data for melting point, boiling point and vapor pressure can be downloaded via the Internet at:
http://esc.syrres.com/interkow/EpiSuiteData.htm
6. ADEQUACY OF THE RESULT
The substance fits in the applicability domain of the model. The prediction is considered valid. - Guideline:
- other:
- Version / remarks:
- REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- US EPA. [2018]. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11. United States Environmental Protection Agency, Washington, DC, USA.
Calculation using MPBWIN 1.43 included in EPISUITE v 4.11. Vapor Pressure is estimated by three methods that use the boiling point of the substance. The first is the Antoine method (see Chapter 14 of W.J. Lyman's book "Handbook of Chemical Property Estimation Methods", Washington, DC: American Chemical Society, 1990). The second is the modified Grain method (see page 31 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985). The third is the Mackay method (see page 31-2 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985). - GLP compliance:
- no
- Type of method:
- other: QSAR
- Specific details on test material used for the study:
- SMILES: O=C(CCCCCC)OCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC
- Temp.:
- ca. 20 °C
- Vapour pressure:
- < 0 Pa
- Remarks on result:
- other: QSAR predicted value
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- December 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE : program MPBPWIN included in EPISUITE (Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11)
2. MODEL (incl. version number) : MPBWIN 1.43
MPBPWIN estimates the boiling point (at 760 mm Hg), melting point and vapor pressure of organic compounds. MPBPWIN requires only a chemical structure to make these predictions. Structures are entered into MPBPWIN by SMILES (Simplified Molecular Input Line Entry System) notations. The estimation methodologies used by MPBPWIN are outlined in the methodology sections for Boiling Point, Melting Point and Vapor Pressure, in the Help menu of the EPI Suite software.
The estimation methodology for boiling point has been adapted from the Stein and Brown method ("Estimation of Normal Boiling Points from Group Contributions", J. Chem. Inf. Comput. Sci. 34: 581-87, 1994).
Vapor Pressure is estimated by three methods; all three methods use the boiling point. The first is the Antoine method (see Chapter 14 of W.J. Lyman's book "Handbook of Chemical Property Estimation Methods", Washington, DC: American Chemical Society, 1990). The second is the modified Grain method (see page 31 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985). The third is the Mackay method (see page 31-2 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985).
For solids, a melting point is required to adjust the vapor pressure from a subcooled (supercooled) liquid to a solid. Data entry allows measured BP and MP to be to used; when entered, the measured values are used instead of the estimated values.
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Constituent DPE777779
SMILES : O=C(CCCCCC)OCC(COC(=O)CCCCCC)(COC(=O)CC(C)CC(C)(C)C)COCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC
MOL FOR: C54 H98 O13
MOL WT : 955.38
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Vapour Pressure in Pa or mm Hg, calculated at a given temperature (20 ºC in this case) based on the experimental or on the calculated boiling point. Estimations are possible at any temperature.
- Unambiguous algorithm: see attached justification
- Defined domain of applicability: see attached justification
- Appropriate measures of goodness-of-fit and robustness and predictivity: see attached justification
-Mechanistic interpretation, if possible: vapour pressure is calculated on the basis of the (calculated) boiling point, according to the algorithms described in the attached justification. The mechanistic character of the method is achieved.
Description of methodology outlined in:
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.
5. APPLICABILITY DOMAIN
See attached justification
The complete test sets of experimental data for melting point, boiling point and vapor pressure can be downloaded via the Internet at:
http://esc.syrres.com/interkow/EpiSuiteData.htm
6. ADEQUACY OF THE RESULT
The substance fits in the applicability domain of the model. The prediction is considered valid. - Reason / purpose for cross-reference:
- (Q)SAR model reporting (QMRF)
- Guideline:
- other:
- Version / remarks:
- REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Calculation using MPBWIN 1.43 included in EPISUITE v 4.11. Vapor Pressure is estimated by three methods that use the boiling point of the substance. The first is the Antoine method (see Chapter 14 of W.J. Lyman's book "Handbook of Chemical Property Estimation Methods", Washington, DC: American Chemical Society, 1990). The second is the modified Grain method (see page 31 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985). The third is the Mackay method (see page 31-2 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985).
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Specific details on test material used for the study:
- SMILES : O=C(CCCCCC)OCC(COC(=O)CCCCCC)(COC(=O)CC(C)CC(C)(C)C)COCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC
- Temp.:
- ca. 20 °C
- Vapour pressure:
- < 0 Pa
- Remarks on result:
- other: QSAR predicted value
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- December 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1.SOFTWARE : program MPBPWIN included in EPISUITE (Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11)
2. MODEL (incl. version number) : MPBWIN 1.43
MPBPWIN estimates the boiling point (at 760 mm Hg), melting point and vapor pressure of organic compounds. MPBPWIN requires only a chemical structure to make these predictions. Structures are entered into MPBPWIN by SMILES (Simplified Molecular Input Line Entry System) notations. The estimation methodologies used by MPBPWIN are outlined in the methodology sections for Boiling Point, Melting Point and Vapor Pressure, in the Help menu of the EPI Suite software.
The estimation methodology for boiling point has been adapted from the Stein and Brown method ("Estimation of Normal Boiling Points from Group Contributions", J. Chem. Inf. Comput. Sci. 34: 581-87, 1994).
Vapor Pressure is estimated by three methods; all three methods use the boiling point. The first is the Antoine method (see Chapter 14 of W.J. Lyman's book "Handbook of Chemical Property Estimation Methods", Washington, DC: American Chemical Society, 1990). The second is the modified Grain method (see page 31 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985). The third is the Mackay method (see page 31-2 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985).
For solids, a melting point is required to adjust the vapor pressure from a subcooled (supercooled) liquid to a solid. Data entry allows measured BP and MP to be to used; when entered, the measured values are used instead of the estimated values.
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Constituent DPE777799
SMILES : O=C(CCCCCC)OCC(COC(=O)CCCCCC)(COC(=O)CC(C)CC(C)(C)C)COCC(COC(=O)CCCCCC)(COC(=O)CC(C)CC(C)(C)C)COC(=O)CCCCCC
MOL FOR: C56 H102 O13
MOL WT : 983.43
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Vapour Pressure in Pa or mm Hg, calculated at a given temperature (20 ºC in this case) based on the experimental or on the calculated boiling point. Estimations are possible at any temperature.
- Unambiguous algorithm: see attached justification
- Defined domain of applicability: see attached justification
- Appropriate measures of goodness-of-fit and robustness and predictivity: see attached justification
-Mechanistic interpretation, if possible: vapour pressure is calculated on the basis of the (calculated) boiling point, according to the algorithms described in the attached justification. The mechanistic character of the method is achieved.
Description of methodology outlined in:
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.
5. APPLICABILITY DOMAIN
See attached justification
The complete test sets of experimental data for melting point, boiling point and vapor pressure can be downloaded via the Internet at:
http://esc.syrres.com/interkow/EpiSuiteData.htm
6. ADEQUACY OF THE RESULT
The substance fits in the applicability domain of the model. The prediction is considered valid. - Reason / purpose for cross-reference:
- (Q)SAR model reporting (QMRF)
- Principles of method if other than guideline:
- Calculation using MPBWIN 1.43 included in EPISUITE v 4.11. Vapor Pressure is estimated by three methods that use the boiling point of the substance. The first is the Antoine method (see Chapter 14 of W.J. Lyman's book "Handbook of Chemical Property Estimation Methods", Washington, DC: American Chemical Society, 1990). The second is the modified Grain method (see page 31 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985). The third is the Mackay method (see page 31-2 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985).
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Specific details on test material used for the study:
- SMILES : O=C(CCCCCC)OCC(COC(=O)CCCCCC)(COC(=O)CC(C)CC(C)(C)C)COCC(COC(=O)CCCCCC)(COC(=O)CC(C)CC(C)(C)C)COC(=O)CCCCCC
- Temp.:
- ca. 20 °C
- Vapour pressure:
- < 0 Pa
- Remarks on result:
- other: QSAR predited value
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- December 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- SOFTWARE : program MPBPWIN included in EPISUITE (Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11)
2. MODEL (incl. version number) : MPBWIN 1.43
MPBPWIN estimates the boiling point (at 760 mm Hg), melting point and vapor pressure of organic compounds. MPBPWIN requires only a chemical structure to make these predictions. Structures are entered into MPBPWIN by SMILES (Simplified Molecular Input Line Entry System) notations. The estimation methodologies used by MPBPWIN are outlined in the methodology sections for Boiling Point, Melting Point and Vapor Pressure, in the Help menu of the EPI Suite software.
The estimation methodology for boiling point has been adapted from the Stein and Brown method ("Estimation of Normal Boiling Points from Group Contributions", J. Chem. Inf. Comput. Sci. 34: 581-87, 1994).
Vapor Pressure is estimated by three methods; all three methods use the boiling point. The first is the Antoine method (see Chapter 14 of W.J. Lyman's book "Handbook of Chemical Property Estimation Methods", Washington, DC: American Chemical Society, 1990). The second is the modified Grain method (see page 31 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985). The third is the Mackay method (see page 31-2 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985).
For solids, a melting point is required to adjust the vapor pressure from a subcooled (supercooled) liquid to a solid. Data entry allows measured BP and MP to be to used; when entered, the measured values are used instead of the estimated values.
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : O=C(CCCCCC)OCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CC(C)CC(C)(C)C)COCC(COC(=O)CCCCCC)(COC(=O)CC(C)CC(C)(C)C)COC(=O)CCCCCC
MOL FOR: C58 H106 O13
MOL WT : 1011.48
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Vapour Pressure in Pa or mm Hg, calculated at a given temperature (20 ºC in this case) based on the experimental or on the calculated boiling point. Estimations are possible at any temperature.
- Unambiguous algorithm: see attached justification
- Defined domain of applicability: see attached justification
- Appropriate measures of goodness-of-fit and robustness and predictivity: see attached justification
-Mechanistic interpretation, if possible: vapour pressure is calculated on the basis of the (calculated) boiling point, according to the algorithms described in the attached justification. The mechanistic character of the method is achieved.
Description of methodology outlined in:
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.
5. APPLICABILITY DOMAIN
See attached justification
The complete test sets of experimental data for melting point, boiling point and vapor pressure can be downloaded via the Internet at:
http://esc.syrres.com/interkow/EpiSuiteData.htm
6. ADEQUACY OF THE RESULT
The substance fits in the applicability domain of the model. The prediction is considered valid. - Reason / purpose for cross-reference:
- (Q)SAR model reporting (QMRF)
- Guideline:
- other:
- Version / remarks:
- REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Calculation using MPBWIN 1.43 included in EPISUITE v 4.11. Vapor Pressure is estimated by three methods that use the boiling point of the substance. The first is the Antoine method (see Chapter 14 of W.J. Lyman's book "Handbook of Chemical Property Estimation Methods", Washington, DC: American Chemical Society, 1990). The second is the modified Grain method (see page 31 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985). The third is the Mackay method (see page 31-2 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985).
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Specific details on test material used for the study:
- SMILES : O=C(CCCCCC)OCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CC(C)CC(C)(C)C)COCC(COC(=O)CCCCCC)(COC(=O)CC(C)CC(C)(C)C)COC(=O)CCCCCC
- Temp.:
- 20 °C
- Vapour pressure:
- < 0 Pa
- Remarks on result:
- other: QSAR predicted value
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- December 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
: program MPBPWIN included in EPISUITE (Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11)
2. MODEL (incl. version number) : MPBWIN, EPISUITE v 4.11
MPBPWIN estimates the boiling point (at 760 mm Hg), melting point and vapor pressure of organic compounds. MPBPWIN requires only a chemical structure to make these predictions. Structures are entered into MPBPWIN by SMILES (Simplified Molecular Input Line Entry System) notations.
The estimation methodology for boiling point has been adapted from the Stein and Brown method ("Estimation of Normal Boiling Points from Group Contributions", J. Chem. Inf. Comput. Sci. 34: 581-87, 1994).
Vapor Pressure is estimated by three methods; all three methods use the boiling point. The first is the Antoine method (see Chapter 14 of W.J. Lyman's book "Handbook of Chemical Property Estimation Methods", Washington, DC: American Chemical Society, 1990). The second is the modified Grain method (see page 31 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985). The third is the Mackay method (see page 31-2 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985).
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : O=C(CCCCCC)OCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CC(C)CC(C)(C)C)COCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CC(C)CC(C)(C)C)COC(=O)CCCCCC
MOL FOR: C60 H110 O13
MOL WT : 1039.54
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: Vapour Pressure
- Unambiguous algorithm:
- Defined domain of applicability:
- Appropriate measures of goodness-of-fit and robustness and predictivity:
- Mechanistic interpretation:
5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain:
- Structural and mechanistic domains:
- 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] - Reason / purpose for cross-reference:
- (Q)SAR model reporting (QMRF)
- Principles of method if other than guideline:
- Calculation using MPBWIN 1.43 included in EPISUITE v 4.11. Vapor Pressure is estimated by three methods that use the boiling point of the substance. The first is the Antoine method (see Chapter 14 of W.J. Lyman's book "Handbook of Chemical Property Estimation Methods", Washington, DC: American Chemical Society, 1990). The second is the modified Grain method (see page 31 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985). The third is the Mackay method (see page 31-2 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985).
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Specific details on test material used for the study:
- SMILES : O=C(CCCCCC)OCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CC(C)CC(C)(C)C)COCC(COC(=O)CCCCCC)(COC(=O)CC(C)CC(C)(C)C)COC(=O)CCCCCC
- Temp.:
- 20 °C
- Vapour pressure:
- < 0 Pa
- Remarks on result:
- other: QSAR predicted value
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- December 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
: program MPBPWIN included in EPISUITE (Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11)
2. MODEL (incl. version number)
: MPBWIN 1.43
MPBPWIN estimates the boiling point (at 760 mm Hg), melting point and vapor pressure of organic compounds. MPBPWIN requires only a chemical structure to make these predictions. Structures are entered into MPBPWIN by SMILES (Simplified Molecular Input Line Entry System) notations. The estimation methodologies used by MPBPWIN are outlined in the methodology sections for Boiling Point, Melting Point and Vapor Pressure, in the Help menu of the EPI Suite software.
The estimation methodology for boiling point has been adapted from the Stein and Brown method ("Estimation of Normal Boiling Points from Group Contributions", J. Chem. Inf. Comput. Sci. 34: 581-87, 1994).
Vapor Pressure is estimated by three methods; all three methods use the boiling point. The first is the Antoine method (see Chapter 14 of W.J. Lyman's book "Handbook of Chemical Property Estimation Methods", Washington, DC: American Chemical Society, 1990). The second is the modified Grain method (see page 31 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985). The third is the Mackay method (see page 31-2 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985).
For solids, a melting point is required to adjust the vapor pressure from a subcooled (supercooled) liquid to a solid. Data entry allows measured BP and MP to be to used; when entered, the measured values are used instead of the estimated values.
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Constituent DPE799999
SMILES : O=C(CCCCCC)OCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CC(C)CC(C)(C)C)COCC(COC(
=O)CC(C)CC(C)(C)C)(COC(=O)CC(C)CC(C)(C)C)COC(=O)CC(C)CC(C)(C)C
MOL FOR: C62 H114 O13
MOL WT : 1067.59
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint:
Vapour Pressure in Pa or mm Hg, calculated at a given temperature (20 ºC in this case) based on the experimental or on the calculated boiling point. Estimations are possible at any temperature.
- Unambiguous algorithm:
see attached justification
- Defined domain of applicability: see attached justification
- Appropriate measures of goodness-of-fit and robustness and predictivity:
see attached justification
-Mechanistic interpretation, if possible: vapour pressure is calculated on the basis of the (calculated) boiling point, according to the algorithms described in the attached justification. The mechanistic character of the method is achieved by definition.
Description of methodology outlined in:
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.
5. APPLICABILITY DOMAIN
See attached justification
The complete test sets of experimental data for melting point, boiling point and vapor pressure can be downloaded via the Internet at:
http://esc.syrres.com/interkow/EpiSuiteData.htm
6. ADEQUACY OF THE RESULT
The substance fits in the applicability domain of the model. The prediction is considered valid. - Reason / purpose for cross-reference:
- (Q)SAR model reporting (QMRF)
- Principles of method if other than guideline:
- Calculation using MPBWIN included in EPISUITE v 4.11
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Specific details on test material used for the study:
- SMILES : O=C(CCCCCC)OCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CC(C)CC(C)(C)C)COCC(COC(=O)CCCCCC)(COC(=O)CC(C)CC(C)(C)C)COC(=O)CCCCCC
- Temp.:
- 20 °C
- Vapour pressure:
- < 0 Pa
- Remarks on result:
- other: QSAR predited value
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- December 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
: program MPBPWIN included in EPISUITE (Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11)
2. MODEL (incl. version number) : MPBWIN 1.43
MPBPWIN estimates the boiling point (at 760 mm Hg), melting point and vapor pressure of organic compounds. MPBPWIN requires only a chemical structure to make these predictions. Structures are entered into MPBPWIN by SMILES (Simplified Molecular Input Line Entry System) notations. The estimation methodologies used by MPBPWIN are outlined in the methodology sections for Boiling Point, Melting Point and Vapor Pressure, in the Help menu of the EPI Suite software.
The estimation methodology for boiling point has been adapted from the Stein and Brown method ("Estimation of Normal Boiling Points from Group Contributions", J. Chem. Inf. Comput. Sci. 34: 581-87, 1994).
Vapor Pressure is estimated by three methods; all three methods use the boiling point. The first is the Antoine method (see Chapter 14 of W.J. Lyman's book "Handbook of Chemical Property Estimation Methods", Washington, DC: American Chemical Society, 1990). The second is the modified Grain method (see page 31 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985). The third is the Mackay method (see page 31-2 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985).
For solids, a melting point is required to adjust the vapor pressure from a subcooled (supercooled) liquid to a solid. Data entry allows measured BP and MP to be to used; when entered, the measured values are used instead of the estimated values.
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Constituent DPE999999
SMILES : O=C(CC(C)CC(C)(C)C)OCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CC(C)CC(C)(C)C)COCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CC(C)CC(C)(C)C)COC(=O)CC(C)CC(C)(C)(C)
MOL FOR: C64 H118 O13
MOL WT : 1095.65
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Vapour Pressure in Pa or mm Hg, calculated at a given temperature (20 ºC in this case) based on the experimental or on the calculated boiling point. Estimations are possible at any temperature.
- Unambiguous algorithm: see attached justification
- Defined domain of applicability: see attached justification
- Appropriate measures of goodness-of-fit and robustness and predictivity: see attached justification
-Mechanistic interpretation, if possible: vapour pressure is calculated on the basis of the (calculated) boiling point, according to the algorithms described in the attached justification. The mechanistic character of the method is achieved by definition.
Description of methodology outlined in:
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.
5. APPLICABILITY DOMAIN
See attached justification
The complete test sets of experimental data for melting point, boiling point and vapor pressure can be downloaded via the Internet at:
http://esc.syrres.com/interkow/EpiSuiteData.htm
6. ADEQUACY OF THE RESULT
The substance fits in the applicability domain of the model. The prediction is considered valid. - Reason / purpose for cross-reference:
- (Q)SAR model reporting (QMRF)
- Principles of method if other than guideline:
- Calculation using MPBWIN 1.43 included in EPISUITE v 4.11. Vapor Pressure is estimated by three methods that use the boiling point of the substance. The first is the Antoine method (see Chapter 14 of W.J. Lyman's book "Handbook of Chemical Property Estimation Methods", Washington, DC: American Chemical Society, 1990). The second is the modified Grain method (see page 31 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985). The third is the Mackay method (see page 31-2 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985).
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Specific details on test material used for the study:
- SMILES : O=C(CC(C)CC(C)(C)C)OCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CC(C)CC(C)(C)C)COCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CC(C)CC(C)(C)C)COC(=O)CC(C)CC(C)(C)(C)
- Temp.:
- 20 °C
- Vapour pressure:
- < 0 Pa
- Remarks on result:
- other: QSAR predicted value
Referenceopen allclose all
MPBWIN predicted that the constituent DPE777777 has a vapour pressure at 20ºC = 1.54E-15 Pa
Transition/decomposition is not specified/reported. For detailed description of the model see Justification for type of information.
MPBWIN predicted that the constituent DPE777779 has a vapour pressure at 20ºC = 1.15E-15 Pa
Transition/decomposition is not specified/reported. For detailed description of the model see Justification for type of information.
MPBWIN predicted that the constituent DPE777799 has a vapour pressure at 20ºC = 8.65E-16 Pa
Transition/decomposition is not specified/reported. For detailed description of the model see Justification for type of information.
MPBWIN predicted that the constituent DPE777999 has a vapour pressure at 20ºC = 6.3E-16 Pa
Transition/decomposition is not specified/reported. For detailed description of the model see Justification for type of information.
MPBWIN predicted that the constituent DPE779999 has a vapour pressure at 20ºC = 4.67E-16 Pa
Transition/decomposition is not specified/reported. For detailed description of the model see Justification for type of information.
MPBWIN predicted that the constituent DPE799999 has a vapour pressure at 20ºC = 3.46E-16 Pa.
Transition/decomposition is not specified/reported. For detailed description of the model see Justification for type of information.
MPBWIN predicted that the constituent DPE999999 has a vapour pressure at 20ºC = 2.56E-16 Pa.
Transition/decomposition is not specified/reported. For detailed description of the model see Justification for type of information.
Description of key information
< 0.0001 Pa at 20 °C
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
- at the temperature of:
- 20 °C
Additional information
The vapour pressure (2.56E-16 - 1.54E-15 Pa) of the substance Dipentaerythritol hexaesters of 3,5,5 -trimethylhexanoic and n-heptanoic acids (CAS 1379424 -11 -9, EC 945 -883 -1) was determined by QSAR calculation with EPISUITE v.4.11 (MPBWIN v.1.43) for the single components.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
