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EC number: 212-611-1 | CAS number: 831-82-3
Boiling point
Administrative data
Link to relevant study record(s)
- Endpoint:
- boiling point
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 31-01-2018
- 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
- Remarks:
- No QPRF was provided as the model output
- 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
Oc1ccc(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. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- As discussed further in the attached file, 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).
- GLP compliance:
- no
- Type of method:
- other: QSAR model
- Key result
- Boiling pt.:
- 314.96 °C
- Atm. press.:
- ca. 101 325 Pa
- Remarks on result:
- other: QSAR result
- Executive summary:
The boiling point of 4-phenoxyphenol was predicted as 314.96 °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:
- weight of evidence
- Study period:
- 31-01-2018
- 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
- Remarks:
- No QPRF report was provided as model output
- 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
Oc1ccc(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 reasonable structural similarity with the training set molecules. - Qualifier:
- no guideline followed
- 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
- Boiling pt.:
- 304.32 °C
- Remarks on result:
- other: QSAR prediction
- Executive summary:
The boiling point of 4-phenoxyphenol was predicted as 304.32 °C using US EPA T.E.S.T v4.2.1. The prediction was considered as reliable due to reasonable structural similarity with training set molecules.
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.
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:
- 309.6 °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 = 314.96°C)
b) US EPA T.E.S.T v4.2.1 (Boiling Point predicted = 304.32°C)
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