Casoil

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.

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: QSAR

Title:

Unnamed

Year:

2017

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 IP 391 standard test for aromatics and PIONA analysis for paraffins, isoparaffins, olefins, naphtenes, and aromartics are used in the QSAR model to calculate the average subcooled 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 as combination of hydrocarbons

Test material

Test material information

Constituent 1

Reference substance name:

Hydrocarbons from waste rubbers and tires, thermo-mechanical depolymerisation condensate

Molecular formula:

unknown. explained in remark.

IUPAC Name:

Hydrocarbons from waste rubbers and tires, thermo-mechanical depolymerisation condensate

Test material form:

liquid

Details on test material:

Hydrocarbons from waste rubbers and tires, thermo-mechanical depolymerisation condensate

Results and discussion

Water solubility

Key result

Water solubility:

ca. 326.7 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.

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 as 326,7 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 326,7 mg/l.