Registration Dossier
Registration Dossier
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EC number: 208-385-9 | CAS number: 526-18-1
Partition coefficient
Administrative data
Link to relevant study record(s)
- 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:
The Estimation Programs Interface (EPI) SuiteTM
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
Oc1c(C(=O)Nc2ccc(O)cc2)cccc1
CAS no. 526-18-1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Partition coefficient (Log Kow)
- Unambiguous algorithm: Available in the KOWWIN Help, in section "Meethodology".
- Defined domain of applicability: Available in the KOWWIN help, in section "Accuracy & Domain".
- Appropriate measures of goodness-of-fit and robustness and predictivity: Available in the KOWWIN help, in section "Accuracy & Domain".
- Mechanistic interpretation: estimated value from Log Kow.
5. APPLICABILITY DOMAIN
- Descriptor domain:
The KOWWIN training and validation datasets can be downloaded from the Internet at: http://esc.syrres.com/interkow/KowwinData.htm
Substructure searchable formats of the data can be downloaded at: http://esc.syrres.com/interkow/EpiSuiteData_ISIS_SDF.htm
6. ADEQUACY OF THE RESULT - Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- KOWWIN’s "reductionist" fragment constant methodology (i.e. derivation via multiple regression) differs from the "constructionist" fragment constant methodology of Hansch and Leo (1979) that is available in the CLOGP Program (Daylight, 1995).
- Specific details on test material used for the study:
- SMILES : Oc1c(C(=O)Nc2ccc(O)cc2)cccc1
MOL FOR: C13 H11 N1 O3
MOL WT : 229.24 - Type:
- log Pow
- Partition coefficient:
- 2.47
- Remarks on result:
- other: QSAR predicted value
Reference
KOWWIN predicted that 2-Hydroxy-N-(4-hydroxyphenyl)benzamide (also called osalmid) has a log Kow = 2.47
Description of key information
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.47
- at the temperature of:
- 25 °C
Additional information
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