Registration Dossier
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EC number: 600-606-0 | CAS number: 104825-66-3
Density
Administrative data
Link to relevant study record(s)
- Endpoint:
- relative density
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
US EPA T.E.S.T (Toxicity Estimation Software Tool) v4.2.1
2. MODEL
Density 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 36 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 density prediction was derived as a consensus value from the following methods:
a) Hierarchical clustering
b) Group contribution
c) Nearest Neighbor - Type of method:
- other: QSAR
- Type:
- relative density
- Density:
- 1.15 other: no dimension
- Remarks on result:
- other: QSAR
- Executive summary:
The density of propanamide, N-[2-(4-phenoxyphenoxy)ethyl]- was predicted as 1.15 g/cm³ (relative density = 1.15) 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. Moreover, the predictions from different QSAR methodologies were comparable, therefore the consensus result was considered as reliable.
Reference
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 from different QSAR methodologies were comparable, therefore the consensus result was considered as reliable.
Description of key information
The density prediction from the following QSAR model was considered.
Key value for chemical safety assessment
- Relative density at 20C:
- 1.15
Additional information
The density prediction from the following QSAR model was considered:
US EPA T.E.S.T v4.2.1 (Density predicted = 1.15g/cm3)
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