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EC number: 600-606-0 | CAS number: 104825-66-3
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- 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 report was provided as model output
- Justification for type of information:
- 1. SOFTWARE
KOWWIN (EPI Suite)
2. MODEL (incl. version number)
KOWWIN v1.68
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:
- As discussed in the User's Guide of KOWWIN, this tool predicts the Log P using a "fragment constant" methodology. As per this approach, the structure is divided into graments (atom or larger functional groups) and coefficent values of each fragment or group are summed together. Please refer to Meylan and Howard (1995) journal article for further information about KOWWIN’s methodology.
- Type of method:
- calculation method (fragments)
- Remarks:
- QSAR model
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 3.58
- Remarks on result:
- other: QSAR result
- Executive summary:
The log Kow of propanamide, N-[2-(4-phenoxyphenoxy)ethyl]- was predicted as 3.58 using KOWWIN v1.68.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Remarks:
- The model is incorporated into the OECD QSAR Toolbox v3.4.0.17
- Adequacy of study:
- supporting study
- Study period:
- 15-02-2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification
- Remarks:
- No QPRF report was provided as model output.
- Justification for type of information:
- 1. SOFTWARE
OECD QSAR Toolbox
2. MODEL (incl. version number)
Multicase Log P model integrated into OECD QSAR Toolbox v.3.4.0.17
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. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Please refer to the attached prediction report for further information about the model.
- GLP compliance:
- no
- Type of method:
- other: Log P model of Multicase incorporated into the OECD QSAR Toolbox v3.4.0.17
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 3.97
- Remarks on result:
- other: QSAR result
- Executive summary:
The log Kow of propanamide, N-[2-(4-phenoxyphenoxy)ethyl]- was predicted as 3.97 using Multicase integrated into OECD QSAR Toolbox v3.4.0.17.
Referenceopen allclose all
Description of key information
The geometric mean of the Log Kow predictions from two QSAR models was calculated.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.77
Additional information
The geometric mean of the Log Kow predictions from the following two QSAR models was considered:
a) EPISuite KOWWIN v.1.68 (Log Kow predicted = 3.58)
b) OECD QSAR Toolbox v3.4.0.17 (Log Kow predicted using Multicase = 3.97)
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