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:

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 and include more than 600,000 substances. Battery approach integrtaes all three systems of CASE Ultra, Leadscope, SciQSAR and experimental from training set.

Justification for type of information:

The valid Danish QSAR database, Battery model that integrates results from all systems of CASE Ultra, Lead Scope, SciQSAR, Experimental is applied using 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 propeties for skin effects were analyzed against criteria in CLP regulation for classification.

Data source

Reference

Reference Type:

other: Danish QSAR models and substance analytical information

Title:

Unnamed

Year:

2017

Materials and methods

Test guideline

Qualifier:

no guideline required

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 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 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 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

Test animals

Species:

rabbit

Results and discussion

In vivo

Results

Irritation parameter:

overall irritation score

Remarks:

Severe skin irritiation 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 as PSOTIVIE.

Remarks on result:

other: Severe skin irritiation 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 as PSOTIVIE.

Remarks:

Battery mode is used for noise reduction and more reliable prediction of in vivo effect 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

Interpretation of results:

Category 2 (irritant) based on GHS criteria

Remarks:

Results of Danish QSAR battery model combined with GHS data of all constituents from ECHA database are used accoridng to CLP regulation for classification.

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 determnied but more than 10% of the intermediate substance can be classified as skin irritiant Category 2. Therefore, combining results of Danish DTU QSAR Battery model as well as applying available CLP data of consituents and CLP criteria, shows that the intermediate substance can be classified as skin irritnat category 2.

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 10% of the constituents identifed as Skin irritant category 2 and therefore, the intermediate substance can be classified as Skin irritant category 2.