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Registration Dossier
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EC number: 618-065-4 | CAS number: 877674-77-6
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- EPIsuite/KOWWIN
2. MODEL (incl. version number)
EPISuite/KOWWIN version 1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
O=C(N\C(=C/CCCCCl)C(=O)O)[C@H]1CC1(C)C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
This above mentioned tool was selected according to the OECD Guidance Documents on the Validation of (Q)SAR models:
- Document on the validation of (Quantitative) Structure Activity Relationship models. OECD Series on testing and Assessment N° 69. ENV/JM/MONO(2007)2.
- EnochSJ, Madden JC, Cronin MT (2008) Identification of mechanism of toxic action for skin sensitisation using a SMARTS pattern based approach, SAR QSAR Environ Res. 19(5-6):555-78
5. APPLICABILITY DOMAIN
- EPISuite/KOWWIN : Atom/Fragment Contribution
6. ADEQUACY OF THE RESULT
- EPISuite /KOWWIN: moderate reliable
From the evaluation of the result of this software, the target compound was predicted to have a Log Kow = 3.20 and the final prediction was assessed as Moderate Reliable.
Data source
Reference
- Reference Type:
- other: in silico prediction
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: OECD series on testing assassment n° 69
- Version / remarks:
- ENV/JM/MONO(2007)2
- Deviations:
- not specified
Test material
- Reference substance name:
- (2Z)-7-chloro-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoic acid
- EC Number:
- 618-065-4
- Cas Number:
- 877674-77-6
- Molecular formula:
- C13H20ClNO3
- IUPAC Name:
- (2Z)-7-chloro-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoic acid
Constituent 1
Study design
- Analytical method:
- other: (Q)SAR in silico prediction
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- ca. 3.2
- Remarks on result:
- other: moderate reliable
Any other information on results incl. tables
This study was designed to generate estiamted "in silico" data.
The table below shows the result obstained.
| Endpoint | Prediction call | Reliability Assessment |
| octanol-water partition coefficient | Log Kow = 3.20 | moderate reliable |
Applicant's summary and conclusion
- Executive summary:
For the target , KOWWIN predicted a Log Kow value of 3.20. Based on the overall good prediction accuracy of KOWWIN estimation methodology ancd the fact that the target was included in the molecular weight range of the training set (MW equal to 273.76), the KOWWIN prediction was assessed as moderate reliable.
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