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EC number: 600-606-0 | CAS number: 104825-66-3
Surface tension
Administrative data
Link to relevant study record(s)
- Endpoint:
- surface tension
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 16-02-2018
- 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
- 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
Surface tension 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 based on a Nearest Neighbor approach.
- GLP compliance:
- no
- Type of method:
- other: QSAR model
- Surface tension:
- 36.62 other: dyn/cm
- Remarks on result:
- other: QSAR result
- Executive summary:
The surface tension of propanamide, N-[2-(4-phenoxyphenoxy)ethyl]- was predicted as 34.38 dyn/cm 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.
Reference
The prediction was considered to be of medium reliability due to acceptable structural similarity with other training set substances. They are listed in a table provided in the prediction summary report.
Description of key information
The surface tension prediction from the following QSAR model was considered.
Key value for chemical safety assessment
- Surface tension:
- 36.62
Additional information
The surface tension prediction from the following QSAR model was considered:
US EPA T.E.S.T v4.2.1 (Surface tension predicted = 36.62 mN/m)
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