Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: - | CAS number: -
Water solubility
Administrative data
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Remarks:
- The water solubility of the intermediate substance is determined using substance analytical information including functional groups as input to valid QSAR model via PETRORISK software from CONCAWE.
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- The estimated water solubility is determined using actual analytical information including functional groups as input to valid QSAR model via PETRORISK software for complex combination of hydrocarbons. The model uses rich library of CONCAWE physical and chemical properties as well as solubility and octanol-water coefficients of hydrocarbon molecules.
- Justification for type of information:
- The estimated water solubility of the intermediate substance is determined using actual analytical information including functional groups as input to valid QSAR model via PETRORISK software for complex combination of hydrocarbons. The model uses rich library of CONCAWE physical and chemical properties as well as solubility and octanol-water coefficients of hydrocarbon molecules.
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 019
- Report date:
- 2019
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The water solubility is determined using valid QSAR model via PETRORISK software based on analytical determination of the UVCB substance including hydrocarbon blocks. The model uses rich library of CONCAWE physical and chemical properties as well as solubility and octanol-water coefficients of hydrocarbon molecules. Results of GC-MS direct liquid injection as well as PIONA analysis are used in the QSAR model to calculate the water solubility based on available information of more than 1457 hydrocarbon molecules in PETRORISK model.
- GLP compliance:
- not specified
- Remarks:
- QSAR using actual analytical information of the UVCB intermediate substnce
- Type of method:
- other: QSAR using actual analytical information of the UVCB intermediate substance that is combination of hydrocarbons.
- Remarks:
- The input data to the PETRORISK model is actual analytical information of the UVCB intermediate substance including hydrocarbon functional groups.
Test material
- Reference substance name:
- Hydrocarbons from mixed waste plastics, thermo-mechanical depolymerization condensate
- Molecular formula:
- C5-C29
- IUPAC Name:
- Hydrocarbons from mixed waste plastics, thermo-mechanical depolymerization condensate
- Test material form:
- liquid
- Details on test material:
- Hydrocarbons from mixed waste plastics, thermo-mechanical depolymerization condensate. It is a complex combination of hydrocarbons as described in section one.
Constituent 1
Results and discussion
Water solubility
- Key result
- Water solubility:
- ca. 305.2 mg/L
- Conc. based on:
- other: The water solubility is determined using actual analytical information and functional groups as input to valid QSAR model via PETRORISK software for combination of hydrocarbons.
- Remarks on result:
- other: The water solubility is determined using actual analytical information and functional groups as input to valid QSAR model via PETRORISK software for combination of hydrocarbons.
- Remarks:
- The water solubility is determined using actual analytical information and functional groups as input to valid QSAR model via PETRORISK software for combination of hydrocarbons.
- Details on results:
- The water solubility of the UVCB intermediate substance is determined using actual analytical information and functional groups as input to valid QSAR model via PETRORISK software for combination of hydrocarbons.
Applicant's summary and conclusion
- Conclusions:
- The water solubility of the UVCB intermediate substance is determined to be 305,2 mg/L.
- Executive summary:
The water solubility of the intermediate UVCB substance is determined using actual analytical information and functional groups as input to valid QSAR model via PETRORISK software for combination of hydrocarbons. The model uses rich library of CONCAWE physical and chemical properties as well as solubility and octanol-water coefficients of hydrocarbon molecules. The result is calculated as 305,2 mg/l.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
