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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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
Boiling point
Administrative data
Link to relevant study record(s)
- Endpoint:
- boiling point
- 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
- Remarks:
- No QPRF is provided as model output
- Justification for type of information:
- 1. SOFTWARE
EPI Suite 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:
- The normal boiling point is estimated in the MPBPWIN using an adaptation of the Stein and Brown (1994) method which is an extension and refinement of the Joback method (Joback, 1982; Reid et al, 1987).Please refer to the attached document for further information about the model methodology and validation.
- GLP compliance:
- no
- Type of method:
- other: QSAR model
- Boiling pt.:
- 449.01 °C
- Remarks on result:
- other: QSAR result
- Executive summary:
The boiling point of propanamide, N-[2-(4-phenoxyphenoxy)ethyl]- was predicted as 449.01 °C using the EPI MPBPWIN v1.43. The substance was verified to fall within the applicability domain limits of the model.
- Endpoint:
- boiling point
- 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
- Remarks:
- No QPRF was provided as model output. Only a prediction summary report was generated.
- Justification for type of information:
- 1. SOFTWARE
US EPA T.E.S.T (Toxicity Estimation Software Tool) v4.2.1
2. MODEL
Normal Boiling Point model
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: Page 35 of T.E.S.T User Guide
5. APPLICABILITY DOMAIN
Please refer to the attached document: T.E.S.T User Guide
6. ADEQUACY OF THE RESULT
No QPRF report was provided by the tool but the prediction was considered as reliable due to high structural similarity with the training set molecules. - Principles of method if other than guideline:
- The boiling point prediction was derived as a consensus value from the following methods:
a) Hierarchical clustering
b) Group contribution
c) Nearest Neighbor - GLP compliance:
- no
- Type of method:
- other: QSAR result
- Boiling pt.:
- 382.31 °C
- Remarks on result:
- other: QSAR result
- Executive summary:
The boiling point of propanamide, N-[2-(4-phenoxyphenoxy)ethyl]- was predicted as 382.31 °C using US EPA T.E.S.T v4.2.1. The prediction was considered as reliable due to high structural similarity with training set molecules. Moreover, the predictions with three different methodologies were comparable, therefore the consensus result was considered to be reliable.
Referenceopen allclose all
The coefficient values for various contributing groups can be found in the attached prediction summary report.
The prediction was considered as reliable due to reasonable structural similarity with other training set substances. They are listed in a table provided in the prediction summary report. Moreover, the predictions with three different methodologies were comparable, therefore the consensus result was considered to be reliable.
Description of key information
The geometric mean of the boiling point predictions from two QSAR models was calculated.
Key value for chemical safety assessment
- Boiling point at 101 325 Pa:
- 414.32 °C
Additional information
The geometric mean of the boiling point predictions from the following two QSAR models was considered:
a) EPISuite MPBPWIN v1.43 (Boiling Point predicted = 449.01°C)
b) US EPA T.E.S.T v4.2.1 (Boiling Point predicted = 382.31°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.
