CASOIL

Skin irritation / corrosion

Administrative data

Endpoint:

skin irritation / corrosion, other

Remarks:

Danish QSAR battery approach for severe skin irritation is applied as well as analysis of CLP data of all constituents according to C&L regulation based on actual analytical information of the constituents in intermediate substance.

Type of information:

(Q)SAR

Remarks:

Danish QSAR battery approach is applied as well as CLP data based on actual analytical information of the intermediate substance.

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:

All applied DTU QSAR models are documented in QMRFs and include more than 600,000 substances. Battery approach integrates all three systems of CASE Ultra, Leadscope, SciQSAR and experimental from training set. In addition, a conservative approach is taken for hydrocarbons that are not identified with CAS numbers in the GCMS data but can be classified with eye irritation potential.

Justification for type of information:

The valid Danish QSAR database, Battery model that integrates results from all systems of CASE Ultra, Lead Scope, SciQSAR, and Experimental is applied based on actual 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. In addition, constituents properties for skin effects were analyzed against criteria in CLP regulation for classification.

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 valid Danish QSAR database, Battery model that integrates results from all systems 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 representative data 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. For each constituents in the QSAR database, available ready biodegradability test results according to EU and EPA guidlines are used. 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 constituents that were pre-registered under REACH are included in the structure. Endpoints have been modeled 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 accurace and/or broaden the applicability domain. In addition, GHS properties of all constituents are analyzed against CLP regulation criteria for classification using available ECHA data base.

GLP compliance:

not specified

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.

Test animals

Species:

rabbit

Results and discussion

In vivo

Results

Irritation parameter:

overall irritation score

Remarks:

Severe skin irritation in rabbit is determined using Danish QSAR database, Battery model that integrates results from all systems of CASE Ultra, Lead Scope, SciQSAR, and Experimental for prediction in vivo effect and reported POSITIVE items.

Remarks on result:

other: Severe skin irritation in rabbit is determined using Danish QSAR database, Battery model that integrates results from all systems of CASE Ultra, Lead Scope, SciQSAR, and Experimental.

Remarks:

Severe skin irritation in rabbit is determined using Danish QSAR database, Battery model that integrates results from all systems of CASE Ultra, Lead Scope, SciQSAR, and Experimental from training sets for prediction in vivo effect reported POSITIVE for four of the constituents with total concentration of 3,56 % w/w within the intermediate substance. for isomers that could not be exactly identified with CAS numbers for QSAR analysis, the isomers with Skin irritation effects are considered for calculation.

Any other information on results incl. tables

Severe skin irritation in rabbit is determined using Danish QSAR database, Battery model that integrates results from all systems of CASE Ultra, Lead Scope, SciQSAR, and Experimental from training sets for prediction in vivo effect reported POSITIVE for four of the constituents with total concentration of 3,56 % w/w within the intermediate substance. However, those four constituents belong to irritant category 2 according to C&L notifications from ECHA database. In addition, for constituents that are isomers technically not possible to assign exact CAS number for QSAR analysis, the isomers that have Skin irritation effect are considered for a conservative approach.

Applicant's summary and conclusion

Interpretation of results:

Category 2 (irritant) based on GHS criteria

Conclusions:

Applying Danish QSAR Battery model for severe skin irritation as well as GHS available data of all constituents from ECHA database reveal that No skin corrosive effect was determined. However some constituents imply skin irritation category 2 which in total contribute to 7.7% (less than 10%) of the intermediate substance. However, in order to be more conservative, some of the constituents that in the GCMS report were not possible to exactly assign a CAS number but reported as isomers of a known hydrocarbon are also analyzed. For those isomers, all different shapes are checked and in order to be more conservative, the isomers with Skin effect are considered for the analysis.Therefore, it can be concluded that the intermediate substance implies category 2 skin irritation since it adds around 10% of the total concentration.

Executive summary:

The valid Danish QSAR database, Battery model 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 and reliable assesment that cover 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. In addition, available CLP data of all consituents from ECHA database is also used in combination with DTU QSAR for classification according to CLP regulation criteria. No skin corrosive constituents were identified using both methods and only 7,7% of the constituents identified as Skin irritant category 2. However, in order to be more conservative, some of the constituents that in the GCMS report did not have CAS number but reported as isomers of a known hydrocarbon are also analyzed. For those isomers, all different shapes are checked and in order to be more conservative, the isomers with Skin effect are considered for the analysis.Therefore, it can be concluded that the intermediate substance implies category 2 skin irritation since it adds around 10% of the total concentration and can be classified category 2 as per CLP regulation.