Registration Dossier

Administrative data

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: ECHA (2008) Guidance on information requirements and chemical safety assessment, Chapter R.7a: Endpoint specific guidance, pp.1-428, at p.70 states: "It is recommended that SPARC be used for the calculation of vapour pressure.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: Software freely available at http://ibmlc2.chem.uga.edu/sparc
Title:
SPARC Performs Automated Reasoning in Chemistry, v4.6
Author:
SPARC
Year:
2007
Bibliographic source:
University of Georgia, USA

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
Hilal SH, Carreira LA and Karickhoff SW (2003) "Prediction of the vapour pressure, Boiling point, Heat of vaporization and diffusion coefficient of organic compounds" QSAR & Combinatorial science, Vol. 22, pp. 565-574.
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
SMILES Notation: BrCCCCCCBr

Results and discussion

Vapour pressure
Temp.:
25 °C
Vapour pressure:
6.09 Pa
Remarks on result:
other: SPARC modelling

Applicant's summary and conclusion

Conclusions:
Based on SPARC modelling (model supported by ECHA), the vapour pressure of 1,6-dibromohexane is 6.09 Pa at 25°C.