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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2003-10-10
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 v 4.11
2. MODEL (incl. version number)
KOWWIN v 1.66
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=ClC=CC(=O)N1c2CcC(C)c(N3C(=O)C=CC3(=0))c2
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
For detailed information please refer to the attached justification for QSAR.
5. APPLICABILITY DOMAIN
For detailed information please refer to the attached justification for QSAR.
6. ADEQUACY OF THE RESULT
For detailed information please refer to the attached justification for QSAR.
Qualifier:
no guideline followed
Principles of method if other than guideline:
- Software tool(s) used including version: EPISuite v 4.11
- Model(s) used:KOWWIN v 1.66
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'
GLP compliance:
no
Type of method:
other: QSAR prediction
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
-0.004
Temp.:
25 °C
Remarks on result:
other: KOWWIN (LOGKOW©) Program, Version 1.66
Conclusions:
In the present study the partition coefficient of the test substance was estimated using the EPISuite TM; KOWWIN Version 1.66 software.
The software uses an atom/fragment contribution method developed at SRC (SyracuseResearch Corporation). The molecular weight of the test item lies within the range of molecular weights obtained from the training sets. Thus, the prediction is considered to be reliable. The log Kow of the test item was estimated to be -0.0036 at 25°C.

Description of key information

 - QSAR prediction of the partition coefficient with EPISuite/KOWWIN v1.66:  -0.0036 at 25°C. 

Key value for chemical safety assessment

Log Kow (Log Pow):
-0.004
at the temperature of:
25 °C

Additional information

In the present report the partition coefficient of the test substance was estimated using the EPISuite TM; KOWWIN Version 1.66 software.

The software uses an atom/fragment contribution method developed at SRC (SyracuseResearch Corporation). The molecular weight of the test item lies within the range of molecular weights obtained from the training sets. Thus, the prediction is considered to be reliable.

According to the results of a QSAR prediction performed with EPISuite/KOWWIN (2000) the partition coefficient of the test item is estimated to be -0.0036 at 25 °C.