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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
February 2022
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
Qualifier:
according to guideline
Guideline:
other: Guidance on information requirements and chemical safety
Version / remarks:
May 2008
Principles of method if other than guideline:
Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-
water partition coefficients. J. Pharm. Sci. 84: 83-92.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Analytical method:
other: QSAR prediction
Key result
Type:
log Pow
Partition coefficient:
5.59
Temp.:
25 °C
Remarks on result:
other: QSAR prediction
Conclusions:
The log Kow of the test substance 6FDA was predicted using the QSAR model KOWWIN. The estimated log Kow was 5.59
Executive summary:

The n-octanol water partition coefficient (log kow)of the test substance 6FDA was estimated via QSAR approach (EPI Suite v4.11).


The model KOWWIN (v1.68) was applied to the SMILES structure and CAS number of the test substance, to generate the prediction. KOWWIN uses the Atom/Fragment Contribution (AFC) method to estimate the partition coefficient in n-octanol/water (log Kow).


6FDA is an organic substance which has a molecular weight of 444.24 g/mol. This value is within the accepted molecular weight range (18.02-719.92 g/mol) for reliable partition coefficient estimation. All fragments in the substance were identified and assigned a fragment coefficient. The log Kow was estimated to be 5.59 which is  below the value of 6 and considered to be reliable (according to ECHA Endpoint Specific Guidance r7c, Version 2.0 - November 2014).


KOWWIN predicted that 6FDA has a log Kow = 5.59.

Description of key information

The n-octanol water partition coefficient (log kow)of the test substance 6FDA was estimated via QSAR approach (EPI Suite v4.11).


The model KOWWIN (v1.68) was applied to the SMILES structure and CAS number of the test substance, to generate the prediction. KOWWIN uses the Atom/Fragment Contribution (AFC) method to estimate the partition coefficient in n-octanol/water (log Kow).


6FDA is an organic substance which has a molecular weight of 444.24 g/mol. This value is within the accepted molecular weight range (18.02-719.92 g/mol) for reliable partition coefficient estimation. All fragments in the substance were identified and assigned a fragment coefficient. The log Kow was estimated to be 5.59 which is  below the value of 6 and considered to be reliable (according to ECHA Endpoint Specific Guidance r7c, Version 2.0 - November 2014).


KOWWIN predicted that 6FDA has a log Kow = 5.59.

Key value for chemical safety assessment

Log Kow (Log Pow):
5.59
at the temperature of:
25 °C

Additional information