Registration Dossier

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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

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.