Registration Dossier

Administrative data

Endpoint:
adsorption / desorption: screening
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: KOCWIN Program (v2.00)
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:
KOCWIN estimates Koc using the Molecular Connectivity Index (MCI). Fragment corrections are applied the estimation method.
GLP compliance:
no

Results and discussion

Adsorption coefficientopen allclose all
Type:
Koc
Value:
2 644 L/kg
Remarks on result:
other: MCI estimated Koc
Type:
Koc
Value:
60 500 L/kg
Remarks on result:
other: estimated Koc from log Kow

Any other information on results incl. tables

KOCWIN Program (v2.00) Results:

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

SMILES : CCCCCCCCCCCL

CHEM  :

MOL FOR: C10 H21 CL1

MOL WT : 176.73

--------------------------- KOCWIN v2.00 Results ---------------------------

 

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 5.414

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.4222

Fragment Correction(s) --> NONE                     :  ---

Corrected Log Koc .................................. : 3.4222

 

Estimated Koc: 2644 L/kg  <===========

 

Koc Estimate from Log Kow:

-------------------------

Log Kow (Kowwin estimate) ......................... : 5.51

Non-Corrected Log Koc (0.8679 logKow - 0.0004) ..... : 4.7817

Fragment Correction(s) --> NONE                     :  ---

Corrected Log Koc .................................. : 4.7817

 

Estimated Koc: 6.05e+004 L/kg  <===========

Applicant's summary and conclusion