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Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: (Q)SAR
Title:
Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11 (EPIWEB 4.11)
Author:
United States Environmental Protection Agency, Washington, DC, USA.
Year:
2012
Bibliographic source:
KOWWIN (v1.68) Program

Materials and methods

Test guideline
Guideline:
other: REACH Guidance on (Q)SAR
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
Type of method:
other: (Q)SAR
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
methyl 2-acetyl-4-methylpentanoate
EC Number:
811-590-1
Cas Number:
51756-09-3
Molecular formula:
C9H16O3
IUPAC Name:
methyl 2-acetyl-4-methylpentanoate

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
1.12

Any other information on results incl. tables

KOWWIN Program (v1.68) Results:

See attachment in Attached background material for more details.

Applicant's summary and conclusion

Conclusions:
Log Kow = 1.1230

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