Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 255-460-7 | CAS number: 41611-76-1
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:
- other: Accepted calculation method
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Guideline:
- other: REACH guidance on QSARs R.6, May 2008
- Deviations:
- no
- Principles of method if other than guideline:
- The Estimation Program Interface (EPI) Suite v4.1 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
- Remarks on result:
- other: Using the modified Grain method, the vapour pressure was estimated to be 2.0 E-11 Pa at 25°C.
- Conclusions:
- The QSAR determination of the vapour pressure of Macrolex Blau 3R using the model MPBPWIN included in the Estimation Program Interface (EPI) Suite v4.1 revealed a value of 2.0 E-11 Pa at 25°C.
- Executive summary:
The vapour pressure of Macrolex Blau 3R was predicted using the QSAR calculation of the Estimation Programm Interface EPI-Suite v4.1. The experimental melting point of 171.4 °C was taken into account for estimation. Using the modified Grain method, the vapour pressure was estimated to be 2.0 E-11 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: The modified Grain method
3. Applicability domain: Because an experimental melting point is available for the substance the applicablity domain is just described by the molecular weight range. With a molecular weight of 474.61 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 Macrolex Blau 3R 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 Macrolex Blau 3R using the model MPBPWIN included in the Estimation Program Interface (EPI) Suite v4.1 revealed a value of 2.0 E-11 Pa at 25°C.
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
- at the temperature of:
- 25 °C
Additional information
"Should read: 2*10-11 Pa at 25°C"
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.
