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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
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:
Internationally accepted calculation method EPI-SUITE EPA(USA)
1. SOFTWARE
EPI-SUITE EPA (USA)

2. MODEL (incl. version number)
KOWWIN v 1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : NC(=S)NN

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The QMRF is available in "Attached justification".

5. APPLICABILITY DOMAIN
The QPRF is available in “Attached justification”.

6. ADEQUACY OF THE RESULT
The QPRF is available in “Attached justification”.

Reference:
Composition 0
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.
GLP compliance:
no
Type of method:
other: Estimated by calculation
Partition coefficient type:
octanol-water
Test material information:
Composition 1
Specific details on test material used for the study:
SMILE:NC(=S)NN
Key result
Type:
log Pow
Partition coefficient:
ca. -1.67
Remarks on result:
other: QSAR predicted value.
KOWWIN v 1.68 predicted that test item has Log Kow of -1.67 .
Conclusions:
The estimated value of Log Kow (KOWWIN v1.68) is -1.67 .
Executive summary:

The estimated value of Log Kow (KOWWIN v1.68) is -1.67 .

Description of key information

Key study: Internationally accepted calculation method EPI-SUITE EPA(USA). The estimated value of Log Kow (KOWWIN v1.68) is -1.67.

Key value for chemical safety assessment

Log Kow (Log Pow):
-1.67

Additional information

Key study: Internationally accepted calculation method EPI-SUITE EPA(USA). The estimated value of Log Kow (KOWWIN v1.68) is -1.67.