Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
April 14, 2005
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: GLP study; Calculation method: software KOWWIN v 1.67, contained in the EPI Suite v3.12 programme of the U.S. Environmental Protection Agency
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2005
Report Date:
2005

Materials and methods

Test guidelineopen allclose all
Qualifier:
equivalent or similar to
Guideline:
EU Method A.8 (Partition Coefficient)
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Principles of method if other than guideline:
The partition coefficients log POW of the test substance was estimated by an Atom/Fragment Contribution Method using the software KOWWIN Version v1.67, contained in the EPI Suite v3.12 programme of the U.S. Environmental Protection Agency.
The calculation method is based on the theoretical fragmentation of the molecule into suitable substructures for which reliable log Pow increments are known. The log Pow is obtained by summing the fragment values and the correction terms for intramolecular interactions.
Reference: William M. Meylan and Philip H. Howard; Atom/Fragment Contribution Method for estimating Octanol-Water Partition Coefficient: Journal of Pharmaceutical Sciences, Volume 84, Number 1, January 1995.
The structure is entered into the program by SMILES (Simplified Molecular Input Line Entry System) notations.
GLP compliance:
yes
Type of method:
other: QSAR estimation
Partition coefficient type:
octanol-water

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
- Name of test material (as cited in study report): Diisopropylsuccinat

Study design

Analytical method:
other: No analytical method was used.

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
2.2
Remarks on result:
other: QSAR estimation
Details on results:
The entered SMILES code of the test substance was O=C(OC(C)C)CCC(=O)(OC(C)C).

Applicant's summary and conclusion

Conclusions:
The calculated log Pow is 2.2
Executive summary:

The partition coefficients log POW of the test substance was estimated by an Atom/Fragment Contribution Method using the software KOWWIN Version v1.67, contained in the EPI Suite v3.12 programme of the U.S. Environmental Protection Agency.

The calculated log Pow is 2.2