Octafluorocyclobutane

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Reliability:

3 (not reliable)

Rationale for reliability incl. deficiencies:

results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source

Qualifier:

no guideline required

Principles of method if other than guideline:

No information provided on the detailed calculation

GLP compliance:

no

Type:

log Pow

Partition coefficient:

1.6

Conclusions:

According to the data computed by XLogP3 3.0 (PubChem release 2019.06.18), the LogP of octafluorocyclobutane is 1.6

Reference 2

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2021

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 adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE
EPI Suite version 4.11


2. MODEL
KOWWIN v1.68


3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL

SMILES : FC1(F)C(F)(F)C(F)(F)C1(F)F
NAME : Octafluorocyclobutane
CAS Number : 115-25-3


3. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
No formal QMRF assessment of the model is currently available, however, the user's guide describes all the information.
- Defined endpoint: Partition coefficient
- Methodology : KOWWIN uses a "fragment constant" methodology to predict log P. In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the log P estimate. KOWWIN’s methodology is known as an Atom/Fragment Contribution (AFC) method. Coefficients for individual fragments and groups were derived by multiple regression of 2447 reliably measured log P values. KOWWIN’s "reductionist" fragment constant methodology (i.e. derivation via multiple regression) differs from the "constructionist" fragment constant methodology of Hansch and Leo (1979) that is available in the CLOGP Program (Daylight, 1995). See the Meylan and Howard (1995) journal article for a more complete description of KOWWIN’s methodology.

To estimate log P, KOWWIN initially separates a molecule into distinct atom/fragments. In general, each non-hydrogen atom (e.g. carbon, nitrogen, oxygen, sulfur, etc.) in a structure is a "core" for a fragment; the exact fragment is determined by what is connected to the atom. Several functional groups are treated as core "atoms"; these include carbonyl (C=O), thiocarbonyl (C=S), nitro (-NO2), nitrate (ONO2), cyano (-C/N), and isothiocyanate (-N=C=S). Connections to each core "atom" are either general or specific; specific connections take precedence over general connections.


4. APPLICABILITY DOMAIN
No formal QMRF assessment of the model is currently available, however, the user's guide describes all the information.
- Descriptor domain:
organic chemical
- Structural and mechanistic domains:
Training Set Molecular Weights: Minimum MW: 18.02 Maximum MW: 719.92 Average MW: 199.98
Appendix D of the KOWWIN Help gives the maximum number of fragments that occur in any individual compound of the training set.
- Similarity with analogues in the training set:
The KOWWIN training and validation datasets can be downloaded from the Internet at http://esc.syrres.com/interkow/KowwinData.htm


5. References
Daylight. 1995. CLOGP Program. Daylight Chemical Information Systems. Von Karman Ave., Irvine, CA 92715. (web-site as of March 2008: http://www.daylight.com/)
Hansch, C and Leo, A.J. 1979. Substituent Constants for Correlation Analysis in Chemistry and Biology; Wiley: New York, 1979.
Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.

Qualifier:

no guideline followed

Principles of method if other than guideline:

(Q)SAR prediction. No guideline followed, but description of model used and adequacy of result in "justification for type of information" provided.

GLP compliance:

no

Type of method:

other: not specified

Partition coefficient type:

octanol-water

Key result

Type:

log Pow

Partition coefficient:

1.97

Temp.:

25 °C

pH:

7

Conclusions:

According to EpiSuite calculation model, Log Kow of Octafluorocyclobutane is 1.97

Description of key information

The calculated value of 1.97 is used as key value.

Key value for chemical safety assessment

Log Kow (Log Pow):

1.97