Registration Dossier

Administrative data

Endpoint:
density
Remarks:
density
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2014
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
The applicability domain and adequacy of this QSAR for density have been assessed with respect to this substance. The use of a predicted value for this substance appears adequate for registration in accordance the REACH Regulation and relevant ECHA guidance.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Referenceopen allclose all

Reference Type:
other: QMRF for SPARC 2009 w4.5 for Density
Title:
Unnamed
Year:
2010
Report date:
2010
Reference Type:
other: QPRF for SPARC 2009 w4.5 for Density
Title:
Unnamed
Year:
2014
Report date:
2014

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: ECHA guidance reporting with QMRF and QPRF
Deviations:
not applicable
Principles of method if other than guideline:
SPARC (SPARC Performs Automatic Reasoning in Chemistry) 2009 release w4.5.1529-s4.5.1529
GLP compliance:
no
Type of method:
other: QSAR

Test material

Constituent 1
Chemical structure
Reference substance name:
-
EC Number:
421-450-8
EC Name:
-
Cas Number:
154702-15-5
Molecular formula:
C44H59N7O5
IUPAC Name:
2-ethylhexyl 4-[(4-{[4-(tert-butylcarbamoyl)phenyl]amino}-6-[(4-{[(2-ethylhexyl)oxy]carbonyl}phenyl)amino]-1,3,5-triazin-2-yl)amino]benzoate
Details on test material:
C(C)(C)(NC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)nc(n2)Nc2ccc(cc2)C(=O)OCC(CC)CCCC)cc1)C and MW=766

Results and discussion

Density
Type:
density
Density:
ca. 1.18 g/cm³
Temp.:
25 °C

Applicant's summary and conclusion

Conclusions:
As the predicted density will not significantly affect the safety assessment or safe handling of the substance based on the intended use under the EU REACH Regulation, the predicted value appears appropriate for REACH registration purposes.
Executive summary:

The predicted value of 1.18 g/cm3 using SPARC appears appropriate and relevant, when considering the information available on the QSAR. As the predicted density will not significantly affect the safety assessment or safe handling of the substance based on the intended use under the EU REACH Regulation, the predicted value appears appropriate for REACH registration purposes.