Registration Dossier

Administrative data

Endpoint:
water solubility
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 Programs Interface Suite™ for Microsoft® Windows, v 4.11: (WSKOW v1.42)
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:
WSKOW accepts experimental Log Kow and MP values, and its accuracy greatly improved if an experimental MP is entered.

Results and discussion

Water solubility
Key result
Water solubility:
17.3 g/L
Temp.:
25 °C

Any other information on results incl. tables

Water Sol from Kow (WSKOW v1.42) Results:

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

Water Sol: 1.734e+004 mg/L

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

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow (estimated) : 0.52

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 0.52

Equation Used to Make Water Sol estimate:

Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction

(used when Melting Point NOT available)

Correction(s): Value

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

No Applicable Correction Factors

Log Water Solubility (in moles/L) : -1.042

Water Solubility at 25 deg C (mg/L): 1.734e+004

Applicant's summary and conclusion