CASOIL

Genetic toxicity: in vitro

Administrative data

Endpoint:

in vitro gene mutation study in bacteria

Type of information:

(Q)SAR

Remarks:

Danish QSAR database, Battery model for Ames test that integrates results from all models of CASE Ultra, Lead Scope, SciQSAR, Experimental is applied using actual GC-MS (and headspace) data as well as C>4 hydrocarbons representative data from EPI Suite.

Adequacy of study:

weight of evidence

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:

All applied DTU QSAR models are documented in QMRFs (QSAR model reporting format) as indicated in the DTU and EU website

Justification for type of information:

The valid Danish QSAR database, Battery model for Ames test (Bacterial reverse mutation test in S.typhimurium in vitro) that integrates results from all models of CASE Ultra, Lead Scope, SciQSAR, Experimental is applied. Due to combination of hydrocarbons in UVCB intermediate substance, the input data for Danish QSAR software is actual substance constituents using GC-MS (and headspace) as well as EPI suite available data for C>4 hydrocarbons to provide a comprehensive assessment that covers complete range of known and probable hydrocarbons.

Data source

Reference

Reference Type:

other company data

Title:

Unnamed

Year:

2019

Report date:

2019

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: Danish QSAR database, Battery model for Ames test that integrates results from all models of CASE Ultra, Lead Scope, SciQSAR, Experimental is applied using actual GC-MS (and headspace) data as well as C>4 hydrocarbons representative data from EPI Suite.

Version / remarks:

Danish QSAR database, Battery model for Ames test that integrates results from all models of CASE Ultra, Lead Scope, SciQSAR, Experimental is applied using actual GC-MS (and headspace) data as well as C>4 hydrocarbons representative data from EPI Suite.

Deviations:

not applicable

Remarks:

Danish QSAR database, Battery model for Ames test that integrates results from all models of CASE Ultra, Lead Scope, SciQSAR, Experimental is applied using actual GC-MS (and headspace) data as well as C>4 hydrocarbons representative data from EPI Suite.

Principles of method if other than guideline:

The valid Danish QSAR database, Battery model for Ames test ( Bacterial reverse mutation test in S.typhimurium in vitro) that integrates results from all models of CASE Ultra, Lead Scope, SciQSAR, Experimental is applied using actual analytical information of the intermediate substance as attached in the analytical information section including GC-MS (and headspace) data as well as C>4 hydrocarbons from EPI Suite. Due to complex combination of hydrocarbons as UVCB intermediate substance, the input data for Danish QSAR software was actual substance constituents using GC-MS (and headspace) as well as EPI suite available data for C>4 hydrocarbons to provide a comprehensive assesment that cover complete range of known and probable hydrocarbons. The new Danish QSAR data base is a repository of data fro more than 600,000 susbtances. The data include endpoints for physio chemical properties, environmental fate, bioaccumulation, eco-toxicity, absorption, metabolism and toxicity. moreover, all organic constittuents that were pre-registered under REACH are included in the structure. endpoints have been modelled in three software systems Leadscope, CASE Ultra and SciQSAR. All applied models are documented QMRFs. With the battery approach that used here, it is possible to reduce noise from individual model estimates and thereby improve accuracy and/or broaden the applicability domain. b

Test material

Test material information

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

Test results

Key result

Species / strain:

S. typhimurium, other: as detailed in the attached documents of Danish QSAR database.

Remarks:

Battery mode combining all three systems of CASE Ultra, Leadscope,SciQSAR and experimental or Ames test S.typhimurium in vitro

Additional information on results:

Danish QSAR Battery approach (combining CASE Ultra, Leadscope, SciQSAR, Experimental) using actual GC/MS data and C>4 hydrocarbons data from EPI suite. The model revealed no positive result for Bacterial reverse mutation test.

Remarks on result:

mutagenic potential (based on QSAR/QSPR prediction)

Remarks:

Battery mode is used for noise reduction and more reliable mutagenic potential that integrates results from all systems of CASE Ultra, Lead Scope, SciQSAR, and Experimental from training sets. Actual substance data are based on detailed analytical information combined with C>4 hydrocarbon representative informaiton to broaden the assesment and consider known and probable hydrocarbons of the intermediate substance.

Applicant's summary and conclusion

Conclusions:

By applying Danish QSAR Battery model for Ames test (combining all systems), there is no positive results for constituents of the intermediate UVCB substance.

Executive summary:

The valid Danish QSAR database, Battery model for Ames test (Bacterial reverse mutation test) that integrates results from all models of CASE Ultra, Lead Scope, SciQSAR, Experimental is applied using actual analytical information of the intermediate substance, attached in the analytical information section that includes GC-MS (and headspace) data as well as C>4 hydrocarbons from EPI Suite. Due to complex combination of hydrocarbons as UVCB intermediate substance, the input data for Danish QSAR software was actual substance constituents using GC-MS (and headspace) as well as EPI suite available data for C>4 hydrocarbons to provide a comprehensive assesment that covers complete range of known and probable hydrocarbons. With the battery approach that used here, it is possible to reduce noise from individual model estimates and thereby improve accurace and/or broaden the applicability domain. The model predicts positive results in applicability domain. Therefore, none of the constituents were determined positive in Ames test.