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EC number: 701-015-1 | CAS number: 2156592-72-0
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 29-11-2010 to 06-06-2013
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Conducted at a GLP accredited laboratory
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 104 (Vapour Pressure Curve)
- Principles of method if other than guideline:
- The vapor pressure of the test substance was estimated using EPI Suite v4.11 QSAR method.
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- other: QSAR calculations
- Temp.:
- 25 °C
- Vapour pressure:
- 0 kPa
- Conclusions:
- Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the vapor pressure of the test substance was estimated by using two QSAR methods. The result of EPI Suite v4.11 estimation was 15.6 E-15 Pa.
- Executive summary:
The purpose of this study was to determine the vapor pressure of the test substance in at 25ºC using the gas saturation method. Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices and a sufficient detection limit, the vapor pressure was estimated by quantitative structure-activity relationship (QSAR) methods. The vapor pressure was not determined experimentally. The study was conducted as described in the Huntsman study report, 2013 which were based on OECD method 104. The vapor pressure estimate from the EPI Suite v4.11 QSAR method conducted was 15.6 E-15 Pa.
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 29-11-2010 to 06-06-2013
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Conducted at a GLP accredited laboratory
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 104 (Vapour Pressure Curve)
- Principles of method if other than guideline:
- The vapor pressure of the test substance was estimated using SPARC v4.6. QSAR methods.
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- other: QSAR calculations
- Temp.:
- 25 °C
- Vapour pressure:
- 0 kPa
- Conclusions:
- Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the vapor pressure of the test substance was estimated by SPARC v4.6 QSAR method was 16.4 E-14 Pa (0.000000002 kPa).
- Executive summary:
The purpose of this study was to determine the vapor pressure of the test substance in at 25ºC using the gas saturation method. Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices and a sufficient detection limit, the vapor pressure was estimated by quantitative structure-activity relationship (QSAR) methods. The vapor pressure was not determined experimentally. The study was conducted as described in the Huntsman study report, 2013 which were based on OECD method 104. The vapor pressure estimate from the SPARC v4.6 QSAR method conducted was 16.4 E-14 Pa.
Referenceopen allclose all
Initial Method Results:
Methods of quantitation using ion chromatography (IC), gas chromatography with flame ionization detection (GC-FID), high performance liquid chromatography (HPLC), and liquid chromatography mass spectrophotometry (LC-MS/MS) were investigated for their applicability to this study. IC was determined to be inappropriate because organic solvents cannot be injected on IC in the ratio that would be necessary due to the insolubility of the test substance in water. The sensitivity of the GC, HPLC, and LC-MS/MS methods were poor, >600 ppm test substance, well above the estimated solubility of test substance in water.
Due to the issues described above with developing a method of quantitation for the test substance that is compatible with the matrices expected in the study along with a sufficient detection limit, modeling was used to estimate this physical property.
Initial Method Results:
Methods of quantitation using ion chromatography (IC), gas chromatography with flame ionization detection (GC-FID), high performance liquid chromatography (HPLC), and liquid chromatography mass spectrophotometry (LC-MS/MS) were investigated for their applicability to this study. IC was determined to be inappropriate because organic solvents cannot be injected on IC in the ratio that would be necessary due to the insolubility of the test substance in water. The sensitivity of the GC, HPLC, and LC-MS/MS methods were poor, >600 ppm test substance, well above the estimated solubility of the test substance in water.
Due to issues described above with developing a method of quantitation for the test substance that is compatible with the matrices expected in the study along with a sufficient detection limit, modeling was used to estimate this physical property.
Description of key information
Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the vapour pressure of the test substance was estimated by two quantitative structure activity relationship (QSAR) methods. The results of these estimations were 15.6 E-15 Pa from EPISuite, and 16.4 E-13 Pa from SPARC.
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
Additional information
The purpose of this study was to determine the vapor pressure of the test substance in at 25ºC using the gas saturation method. Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices and a sufficient detection limit, the vapor pressure was estimated using quantitative structure-activity relationship (QSAR) methods. It was not possible to determine the vapour pressure experimentally. The vapor pressure was not determined experimentally. The study was conducted as described in the Huntsman study report, 2013 which were based on OECD method 104. The vapor pressure estimates from the two QSAR methods conducted were as follows. EPI Suite estimated the vapor pressure as 15.6 E-15 Pa, SPARC estimated the vapor pressure as 164. E-14 Pa.
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