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Physical & Chemical properties

Partition coefficient

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Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
other information
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 limited documentation / justification

Data source

Reference
Reference Type:
other: QSAR-tool
Title:
Estimation Program Interface EPI Suite (TM) v4.11: KOWWIN v. 1.68 for estimation of log Kow
Author:
United States Environmental Protection Agency, Washington, DC, USA.
Bibliographic source:
http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm

Materials and methods

Principles of method if other than guideline:
The EPI Suite™ method that estimates Kow is KOWWIN and it uses a "fragment constant" method to predict Kow. In the "fragment constant" method, a molecule is divided into fragments (atoms or larger functional groups) and the assigned coefficient values for each fragment are added to give the Kow estimate.

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
5.506

Any other information on results incl. tables

KOWWIN Program (v1.68) Results:

===============================

 

Log Kow(version 1.68 estimate): 5.51

 

SMILES : CCCCCCCCCCCL

CHEM  :

MOL FOR: C10 H21 CL1

MOL WT : 176.73

-------+-----+--------------------------------------------+---------+--------

TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

Frag | 1 | -CH3   [aliphatic carbon]               | 0.5473 | 0.5473

Frag | 9 | -CH2-  [aliphatic carbon]               | 0.4911 | 4.4199

Frag | 1 | -CL    [chlorine, aliphatic attach]     | 0.3102 | 0.3102

Const |    | Equation Constant                        |        | 0.2290

-------+-----+--------------------------------------------+---------+--------

Log Kow  =  5.5064

Applicant's summary and conclusion