Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR prediction with acceptable restrictions.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: software
Title:
KOWWIN v1.68
Author:
U.S. Environmental Protection Agency
Year:
2010
Bibliographic source:
EPI Suite
Report Date:
2013

Materials and methods

Test guideline
Guideline:
other: REACH guidance on QSARs R.6
Principles of method if other than guideline:
General model
Partition coefficient type:
octanol-water

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
SMILES:
c1(-c2c(C)cc(C)cc2)nc(-c2c(C)cc(C)cc2)nc(-c2c(O)cc(OCCCCCCCC)cc2)n1

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
7.6

Any other information on results incl. tables

Currently, KOWWIN has been tested on an external validation dataset of 10,946 compounds (compounds not included in the training set). The validation set includes a diverse selection of chemical structures that rigorously test the predictive accuracy of any model. It contains many chemicals that are similar in structure to chemicals in the training set, but also many chemicals that are different from and structurally more complex than chemicals in the training set. The average molecular weight of compounds in the validation set is 258.98 versus 199.98 for the training set.

The minimum and maximum values for molecular weight are the following:

Training Set Molecular Weights:

Minimum MW: 18.02

Maximum MW: 719.92

Average MW: 199.98

Validation Molecular Weights:

Minimum MW: 27.03

Maximum MW: 991.15

Average MW: 258.98

Applicant's summary and conclusion

Conclusions:
The substance was predicted to have partition coefficient of 7.60.