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Vapour pressure

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Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
supporting 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 adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
EPI Suite version 4.11

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

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Reason / purpose:
reference to same study
Reason / purpose:
reference to other study
Principles of method if other than guideline:
Calculation based on MPBPWIN v1.43, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: QSAR
Temp.:
25 °C
Vapour pressure:
2.33 Pa

Modified Grain method. QSAR result; transition/decomposition is not specified/reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables”.

Vapor Pressure Estimations (25 deg C):

 (Using BP: 258.23 deg C (estimated))

 (MP not used for liquids)

   VP: 0.0176 mm Hg (Antoine Method)

     : 2.35 Pa (Antoine Method)

   VP: 0.0174 mm Hg (Modified Grain Method)

     : 2.32 Pa (Modified Grain Method)

   VP: 0.0311 mm Hg (Mackay Method)

     : 4.15 Pa (Mackay Method)

 Selected VP: 0.0175 mm Hg (Mean of Antoine & Grain methods)

            : 2.33 Pa (Mean of Antoine & Grain methods)

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 adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
EPI Suite version 4.11

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

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Reason / purpose:
reference to same study
Reason / purpose:
reference to other study
Principles of method if other than guideline:
Calculation based on MPBPWIN v1.43, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: QSAR
Temp.:
25 °C
Vapour pressure:
129 Pa

Modified Grain method. QSAR result; transition/decomposition is specified and reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables”.

Vapor Pressure Estimations (25 deg C):

 (Using BP: 180.00 deg C (user entered))

 (MP not used for liquids)

   VP: 1.05 mm Hg (Antoine Method)

     : 140 Pa (Antoine Method)

   VP: 0.877 mm Hg (Modified Grain Method)

     : 117 Pa (Modified Grain Method)

   VP: 1.37 mm Hg (Mackay Method)

     : 182 Pa (Mackay Method)

 Selected VP: 0.965 mm Hg (Mean of Antoine & Grain methods)

            : 129 Pa (Mean of Antoine & Grain methods)

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 adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
ARChem SPARC. version 4.6

2. MODEL
Properties - Vapor Pressure

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables".

5. APPLICABILITY DOMAIN
See information provided in "Any other information of materials and methods incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Principles of method if other than guideline:
Calculation with use of SPARC online calculator v 4.6, self interaction physical process models for estimation of saturated vapour pressure.
GLP compliance:
no
Type of method:
other: QSAR
Temp.:
25 °C
Vapour pressure:
0.021 Pa

QSAR result; transition/decomposition is not specified/reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables”.

Description of key information

<= 129 Pa at 25 °C (estimated, MPBPWIN)

Key value for chemical safety assessment

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

Additional information

The vapour pressure of test item was estimated by using two QSAR models (MPBPWIN v1.43 and SPARC 4.6).

The substance decomposes before boiling, therefore the decomposition temperature (180 °C) was used as a "worst case" value for estimating vapour pressure by using MPBPWIN model.