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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

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
Key result
Type:
log Pow
Partition coefficient:
0.52

Any other information on results incl. tables

KOWWIN Program (v1.68) Results:

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

Log Kow(version 1.68 estimate): 0.52

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

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

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

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

Frag | 1 | -CH2- [aliphatic carbon] | 0.4911 | 0.4911

Frag | 1 | C [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723

Frag | 3 | -F [fluorine, aliphatic attach] |-0.0031 | -0.0093

Frag | 1 | -Br [bromine, aliphatic attach] | 0.3997 | 0.3997

Frag | 1 | -C(=O)- [carbonyl, aliphatic attach] |-1.5586 | -1.5586

Const | | Equation Constant | | 0.2290

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

Log Kow = 0.5242

Applicant's summary and conclusion