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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:
2019
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

Constituent 1
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.

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.