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Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
Justification for type of information:
1. SOFTWARE
EPI SUITE V4.1

2. MODEL
KOWWIN v1.68 estimate

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCN1CCN(C(=O)NC(C(=O)(O))c2ccc(O)cc2)C(=O)C1(=O)

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Log Octanol-Water Partition Coef (SRC):

Data source

Reference
Reference Type:
other: QSAR
Title:
EPI Suite v 4.1 /KOWWIN v1.68
Author:
US EPA
Year:
2011
Bibliographic source:
http://epa.gov/oppt/exposure/pubs/episuite.htm

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
(R)-(-)-alpha-[[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-4-hydroxybenzeneacetic acid
EC Number:
625-629-3
Cas Number:
62893-24-7
Molecular formula:
C15H17N3O6
IUPAC Name:
(R)-(-)-alpha-[[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-4-hydroxybenzeneacetic acid
Test material form:
solid: crystalline

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
0.27
Remarks on result:
not determinable because of methodological limitations

Applicant's summary and conclusion

Conclusions:
Log Kow estiamted was 0.27.

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