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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 600-606-0 | CAS number: 104825-66-3
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 15-02-2018
- 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
EPISuite MPBPWIN v1.43
2. MODEL (incl. version number)
MPBPWIN v1.43
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
c1(OCCNC(=O)CC)ccc(Oc2ccccc2)cc1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to the attached document taken directly from the help file of MPBPWIN v1.43
5. APPLICABILITY DOMAIN
Please refer to the attached document taken directly from the help file of MPBPWIN v1.43
6. ADEQUACY OF THE RESULT
No QPRF report was provided by the tool but the query substance falls within the applicability domain of the model. - Principles of method if other than guideline:
- Vapour Pressure prediction with this QSAR model is carried out using the following methods:
(1) the Antoine method, (2) the modified Grain method, and (3) the Mackay method. - Type of method:
- other: QSAR
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: QSAR result
- Executive summary:
Vapour pressure of the substance was predicted as 0.00000147 Pa using MPBPWIN v1.43.
- Endpoint:
- vapour pressure
- Type of information:
- read-across based on grouping of substances (category approach)
- Adequacy of study:
- supporting study
- Study period:
- 15-02-2018
- 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:
- 1. SOFTWARE
OECD QSAR Toolbox
2. MODEL (incl. version number)
OECD QSAR Toolbox v3.4.0.17
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
c1(OCCNC(=O)CC)ccc(Oc2ccccc2)cc1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to the attached document taken directly from the help file of MPBPWIN v1.43
5. APPLICABILITY DOMAIN
Please refer to the attached document taken directly from the help file of MPBPWIN v1.43
6. ADEQUACY OF THE RESULT
No QPRF report was provided by the tool but the query substance falls within the applicability domain of the model. - Principles of method if other than guideline:
- Toxicity of the target chemical (6.24E-09 mm Hg) is predicted from category members using read-across based on 2 values within the range 6.00E-09 - 6.50E-09 mm Hg from 2 nearest neighbours compared by prediction descriptors. Category members are single chemicals or mixtures and are selected based on the profile of the target chemical. Only chemicals having experimental data are listed in the category.
- Type of method:
- other: Read-across
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: Read-across
- Executive summary:
Vapour Pressure for this substance was predicted as 0.0000008319316 Pa using the read-across (category approach) using the OECD QSAR Toolbox v3.4.0.17.
Referenceopen allclose all
Vapor Pressure Estimations (25 deg C):
(Using BP: 449.01 deg C (estimated))
(Using MP: 185.16 deg C (estimated))
VP: 7.83E-010 mm Hg (Antoine Method)
: 1.04E-007 Pa (Antoine Method)
VP: 1.11E-008 mm Hg (Modified Grain Method)
: 1.47E-006 Pa (Modified Grain Method)
VP: 2.84E-008 mm Hg (Mackay Method)
: 3.79E-006 Pa (Mackay Method)
Selected VP: 1.11E-008 mm Hg (Modified Grain Method)
: 1.47E-006 Pa (Modified Grain Method)
Please refer to the attached QSAR report for further information about the predicted value as well as information about the category members.
Description of key information
The geometric mean of the Vapour Pressure predictions from two QSAR models was calculated.
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
- at the temperature of:
- 25 °C
Additional information
The geometric mean of the vapour pressure predictions from the following two QSAR models was considered:
a) EPISuite MPBPWIN v1.43 (Melting Point predicted = 0.00000147 Pa)
b) OECD QSAR Toolbox v3.4.0.17 (Melting Point predicted = 8.319316E-7 Pa)
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.
