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EC number: 266-442-3 | CAS number: 66669-53-2
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2012
- 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:
- QSAR calculation: detailed information see "any other information on materials and methods" and "any other information on results"
- Guideline:
- other: REACH guidance on QSARs R.6, May 2008
- Principles of method if other than guideline:
- The Estimation Program Interface (EPI) Suite v4.10 includes the model MPBPWIN for estimating the vapour pressure of organic compounds. The Estimation Programs Interface was developed by the US Environmental Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC). © 2000 - 2011 U.S. Environmental Protection Agency for EPI SuiteTM. Published online in January 2011.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: Modified Grain Method
- Conclusions:
- The QSAR determination of the vapour pressure of tetrasodium hydrogen 2-phosphonatobutane-1,2,4-tricarboxylate using the model MPBPWIN included in the Estimation Program Interface (EPI) Suite v4.10 revealed a value of 0.0000000238 Pa at 25°C. The predicted value can be considered reliable yielding a useful result for further assessment.
- Executive summary:
The vapour pressure of tetrasodium hydrogen 2-phosphonatobutane-1,2,4-tricarboxylate was predicted using the QSAR calculation of the Estimation Programm Interface (EPI) Suite v4.10. The estimated melting point of 90.27 °C and boiling point of 480 °C (at 1013 hPa) were taken into account for estimation. Using the Modified Grain Method, the vapour pressure was estimated to be 0.0000000238 Pa at 25°C. The predicted value can be considered reliable yielding a useful result for further assessment.
Reference
Validity of the model:
1. Defined Endpoint: Vapour pressure
2. Unambigous algorithm: Modified Grain Method equation was used for calculation.
3. Applicability domain: As the substance is a solid, the model uses the melting point and the boiling point for estimation. Measurements on melting point show that for the substance no melting point could be detected. With an onset at 60 °C a glass transition is detected with an inflection point of 62.5 °C. In addition, no boiling point could be detected, as the substance decomposes before boiling. Therefore no experimentally determined values are available and estimated values are used for the calculation. Because an estimated boiling and melting point is available for the substance the applicablity domain is just described by the molecular weight range. With a molecular weight of 358.07 g/mole the substance is within the applicable range of 16 - 943 g/mole.
4. Statistical characteristics: Correlation coefficient of the total test set is r² = 0.949.
5. Mechanistic interpretation: The vapour pressure is related to fugacity models describing the distribution of the substance in the environment.
Adequacy of prediction: The result for tetrasodium hydrogen 2-phosphonatobutane-1,2,4-tricarboxylate falls within the applicability domain described above and the estimation rules applied for the substance appears appropriate. Therefore the predicted value can be considered reliable yielding a useful result for further assessment.
Description of key information
The QSAR determination of the vapour pressure of tetrasodium hydrogen 2-phosphonatobutane-1,2,4-tricarboxylate using the model MPBPWIN included in the Estimation Program Interface (EPI) Suite v4.10 revealed a value of 0.0000000238 Pa at 25°C. The predicted value can be considered reliable yielding a useful result for further assessment.
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
- at the temperature of:
- 25 °C
Additional information
As tetrasodium hydrogen 2-phosphonatobutane-1,2,4-tricarboxylate is a solid, the model uses the melting point and the boiling point for estimation. Measurements on the melting point show that for tetrasodium hydrogen 2-phosphonatobutane-1,2,4-tricarboxylate no melting point could be detected. With an onset at 60 °C a glass transition is detected with an inflection point of 62.5 °C. In addition, no boiling point could be detected, as tetrasodium hydrogen 2-phosphonatobutane-1,2,4-tricarboxylate decomposes before boiling. Therefore no experimentally determined values are available and estimated values are used for the calculation.
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