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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
Study period:
February 2012
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
The quoted value is an estimate based on an international recognised modelling programme. The QSAR was undertaken by an ISO9001:2008 accredited facility, using the latest methods in accordance with the general fundamental principles of recognised guidelines and deemed scientifically acceptable based on the results
Justification for type of information:
QSAR prediction: An experimental study was considered to be technically not feasible due to low solubility of the substance in both water and organic solvents.It was therefore considered acceptable to use an approach based upon Quantitative Structural-Activity Relationship (QSAR).
Qualifier:
no guideline followed
Principles of method if other than guideline:
Quantitative Structural-Activity Relationship based upon chemical structure devised from the SMILES code drawn from a database of >40,000 chemicals (called PHYSPROP©) that is included in the EPI Suite™ software
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
other: QSAR
Type:
log Pow
Partition coefficient:
0.11
Temp.:
25 °C
Remarks on result:
other: pH not available
Details on results:
See QPRF attached under background material below.
Conclusions:
The partition coefficient (log Pow) of the substance is considered to be 0.11 at 25 degrees C based on a QSAR driven by the EPI Suite v4.10
Executive summary:

An experimental study was considered to be technically not feasible due to low solubility of the substance in both water and organic solvents.It was therefore considered acceptable to use an approach based upon Quantitative Structural-Activity Relationship (QSAR). The QSAR model of choice was the EPI Suite v4.10 published by the United States Environmental Protection Agency, which has estimated the partition coefficient (log Pow) to be -0.11 at 25oC

Description of key information

The partition coefficient (log Pow) is estimated to be 0.11 at 25 degrees C.

Key value for chemical safety assessment

Log Kow (Log Pow):
0.11
at the temperature of:
25 °C

Additional information

An experimental study was considered to be technically not feasible due to low solubility of the substance in both water and organic solvents. It was therefore considered acceptable to use an approach based upon Quantitative Structural-Activity Relationship (QSAR). The QSAR model of choice was the EPI Suite v4.10 published by the United States Environmental Protection Agency, which has estimated the partition coefficient (log Pow) to be 0.11 at 25 degrees C.