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Administrative data

Endpoint:
melting point/freezing point
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:
EPISUIT (v4.11)

SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL.
CCN1CCN(C(=O)NC(C(=O)(O))c2ccccc2)C(=O)C1(=O)

SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Melting Pt (deg C):

Data source

Reference
Reference Type:
other: QSAR model
Title:
EPI Suite v 4.1/ MPBPWIN v1.43
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: EACH Guidance on QSARs R.6
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
(R)-[[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino]phenylacetic acid
EC Number:
264-133-8
EC Name:
(R)-[[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino]phenylacetic acid
Cas Number:
63422-71-9
Molecular formula:
C15H17N3O5
IUPAC Name:
{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}(phenyl)acetic acid

Results and discussion

Melting / freezing point
Key result
Melting / freezing pt.:
260.53 °C
Decomposition:
no
Sublimation:
no
Remarks on result:
not measured/tested

Applicant's summary and conclusion

Conclusions:
A melting point of 260 celsius is predicted.