Registration Dossier
Registration Dossier
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EC number: 700-916-7 | CAS number: -
Henry's Law constant
Administrative data
- Endpoint:
- Henry's law constant
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Results were obtained with a reliable software based on the representative individual components of the UVCB substance, which however can not be considered as reliable as an experimental result for the substance.
Data source
Reference
- Reference Type:
- other: modeling tool
- Title:
- PETRORISK version 6.02
- Author:
- HydroQual, Inc
- Year:
- 2 011
- Bibliographic source:
- CONCAWE (conservation of clean air and water in europe)
Materials and methods
Test guideline
- Guideline:
- other: REACH guidance on QSARs R.6, May 2008
- Principles of method if other than guideline:
- SPARC v4.2 (May 2008)
- GLP compliance:
- no
- Remarks:
- not applicable
Test material
- Reference substance name:
- Renewable hydrocarbons (diesel type fraction)
- EC Number:
- 700-916-7
- Molecular formula:
- UVCB substance, not available. View remarks field.
- IUPAC Name:
- Renewable hydrocarbons (diesel type fraction)
- Details on test material:
- SMILES: not relevant (UVCB substance). Range of Henry's Law Constant values for the substance was estimated based on the respresentative individual structures of the relevant hydrocarbon blocks according to the available analytical information.
Constituent 1
Results and discussion
Henry's Law constant H
- H:
- >= 0 - <= 446.1 atm m³/mol
- Remarks on result:
- other: Min and Max values based on the individual representative structures of the relevant hydrocarbon blocks.
Any other information on results incl. tables
Estimated with SPARC v4.2 (Sparc Performs Automated Reasoning in Chemicstry) tool that calculates physico-chemical and environmental fate properties from molecular structure of organic substances. Concordance of the model estimates of petroleum hydrocarbon compounds with experimental Henry's Law Constant data has been evaluated to be high (Rorije et al. 2012).
See CSR Annex X for further details (Assigned structures and their physico-chemical properties).
Applicant's summary and conclusion
- Conclusions:
- The estimated Henry's Law Contstant values are applied in the environmental risk assessment with the PETRORISK tool (CONCAWE Library).
- Executive summary:
The overall range for the estimated Henry's Law constant (HLC) values is from 0.00000083 atm m³/mol to 446 atm m³/mol. The HLC values of the representative individual structures that form the major part of the substance based on mass fraction (sum 0.64) are in the range 0.0114 atm m³/mol - 277 atm m³/mol.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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