Registration Dossier

Physical & Chemical properties

Partition coefficient

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
1. SOFTWARE
EPI-SUITE EPA (USA)

2. MODEL (incl. version number)
MPBPVP v.1.43

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

4. APPLICABILITY DOMAIN
The QPRF is available in "Attached justification"

5. 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:
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
Specific details on test material used for the study:
SMILES: Nc1cc(ccc1O)S(=O)(=O)O
Key result
Partition coefficient:
-2.56
Temp.:
25 °C
Remarks on result:
other: QSAR prediced value

EPI-Suite Log Pow KOWWIN (v1.68) predicted that the test item has a Partition coefficient = -2.56

Conclusions:
The estimated partition coefficient expressed as Log kow is -2.56 (EPI-Suite, KOWWIN v1.68 estimate).
Executive summary:

The estimated partition coefficient expressed as Log kow is -2.56 (EPI-Suite, KOWWIN v1.68 estimate).

Description of key information

Key study: Internationally accepted calculation method, EPI-Suite EPA (USA). The estimated partition coefficient expressed as Log Kow is -2.56 (EPI-Suite, KOWWIN v1.68 estimate).

Key value for chemical safety assessment

Log Kow (Log Pow):
-2.56
at the temperature of:
25 °C

Additional information