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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
Study period:
2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
Principles of method if other than guideline:
Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
13.47
Remarks on result:
other: QSAR result, therefore no information available on temperature and pH

KOWWIN OUTPUT IN A TABLE FORM

TYPE

NUM

LOGKOW FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

6

-CH3 [aliphatic carbon]

0.5473

3.288

Frag

26

-CH2- [aliphatic carbon]

0.4911

12.7686

Frag

2

-CH [aliphatic carbon]

0.3614

0.7228

Frag

4

-C(=O)O [ester, aliphatic attach]

-0.9805

-3.8020

 Frag  1  -tert Carbon  [3 or more carbon attach]  0.2676  0.2676
 Const    Equation Constant    0.2290

Description of key information

(Q)SAR: log Pow >10

Key value for chemical safety assessment

Additional information