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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:
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
EPI-SUITE EPA (USA)

2. MODEL (incl. version number)
KOWWIN v1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : CC1=CC=CC=C1S(N)(=O)=O

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”.
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Calculation by EPI Suite, EPA (USA) v4.11 / KOWWIN v1.68:
Meylan, W. M and P. H Howard 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 32-92.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- SMILES: CC1=CC=CC=C1S(N)(=O)=O
Key result
Type:
log Pow
Partition coefficient:
0.92
Temp.:
25 °C
Remarks on result:
other: calculated value, pH not specified.
Key result
Type:
log Pow
Partition coefficient:
0.84
Remarks on result:
other: experimental value, no further data
Details on results:
Calculation. pH not specified.

KOWWIN predicted that the substance has a logKow = 0.92.

Additionally, the Experimental Database Structure Match reports an experimental value of 0.84.

Conclusions:
The calculated log Kow of the test item is 0.92.
Executive summary:

EPI Suite calculation method for the partition coefficient was used ( KOWWIN v1.68). According to this method, the partition coefficient of the test item was calculated to be 0.92 at 25ºC. Additionally, the Experimental Database Structure Match reports an experimental value of 0.84.


Description of key information

Key study: The estimated octanol-water partition coefficient of the test item is 0.92 at 25ºC (EPI-Suite, KOWWIN v1.68). Additionally, theExperimental Database Structure Match reports an experimental value of 0.84.

Key value for chemical safety assessment

Log Kow (Log Pow):
0.9
at the temperature of:
25 °C

Additional information