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.

Results and discussion

Adsorption coefficient
Key result
Type:
Koc
Value:
19.3 L/kg
Remarks on result:
other: Koc Estimate from MCI

Any other information on results incl. tables

KOCWIN Program (v2.00) Results:

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

SMILES : C(C(=O)C(F)(F)F)Br

CHEM : 3-bromo-1,1,1-trifluoroacetone

MOL FOR: C3 H2 Br1 F3 O1

MOL WT : 190.95

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 3.481

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 2.4146

Fragment Correction(s):

1 Ketone (-C-CO-C-) ................... : -1.1290

Corrected Log Koc .................................. : 1.2856

Estimated Koc: 19.3 L/kg <===========

Applicant's summary and conclusion

Validity criteria fulfilled:
not applicable