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Toxicological information

Skin irritation / corrosion

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Administrative data

Endpoint:
skin irritation: in vivo
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
The scientific validity of the (Q)SAR model has been established in accordance with the OECD Principles for (Q)SAR Model Validation. This study was selected as the key study because the information provided for the hazard endpoint is sufficient for the purpose of classification and labelling and/or risk assessment.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2013
Report Date:
2013

Materials and methods

Principles of method if other than guideline:
OECD Toolbox v3.1
Toolbox prediction report is attached in IUCLID
GLP compliance:
not specified

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
SMILES:C(O)(C(O)C(O)CO)CO

Test animals

Species:
other: rabbit; mouse; human

Test system

Type of coverage:
other: no data; open; occlusive

Results and discussion

In vivo

Results
Irritation parameter:
primary dermal irritation index (PDII)
Score:
< 2

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: "Primary Irritation Index"

Estimation method: Takes average value from the 5 nearest neighbours

Domain logical expression: Result: Out of Domain

 

(((((("a" and("b" and(not "c")) ) and "d") and "e") and("f" and(not "g")) ) and("h" and(not "i")) ) and("j" and "k") )

 

Domain logical expression index: "a"

 

Referential boundary:The target chemical should be classified as Neutral Organics by Aquatic toxicity classification by ECOSAR ONLY

 

Domain logical expression index: "b"

 

Referential boundary:The target chemical should be classified as Inclusion rules not met by Skin irritation/corrosion Inclusion rules by BfR

 

Domain logical expression index: "c"

 

Referential boundary:The target chemical should be classified as Acid anhydrides OR Activated N-heterocycles OR Aliphatic alpha-halogen-esters OR Aliphatic iso(thio) cyanates OR Allyl halides,sulfonates OR Alpha-halogenated aldehydes/ketones or thioaldehydes/thio-ketones OR Aromatic amines OR Benzanthrone derivatives OR Disulfides OR Esters of organic sulfonic or sulfuric esters OR Ethylenglycolethers OR Halogenated alkanes  OR Halogenated phenol ethers OR Hydrazines,hydrazonium salts OR Ketones OR Organic silicon halides OR Primary and secondary aliphatic amines OR Quaternary organic ammonium compounds by Skin irritation/corrosion Inclusion rules by BfR

 

Domain logical expression index: "d"

 

Referential boundary:The target chemical should be classified as Discrete chemical by Substance Type

 

Domain logical expression index: "e"

 

Referential boundary:The target chemical should be classified as No alert found by Protein binding by OASIS v1.1 ONLY

 

Domain logical expression index: "f"

 

Referential boundary:The target chemical should be classified as No alert found by Protein binding by OECD

 

Domain logical expression index: "g"

 

Referential boundary:The target chemical should be classified as Acylation OR Acylation >> Direct Acylation Involving a Leaving group OR Acylation >> Direct Acylation Involving a Leaving group >> Acetates OR Acylation >> Direct Acylation Involving a Leaving group >> Acyl halides (including benzyl and carbamoyl deriv.) OR Acylation >> Isocyanates and Related Chemicals OR Acylation >> Isocyanates and Related Chemicals >> Ketenes OR Michael addition OR Michael addition >> Polarised Alkenes OR Michael addition >> Polarised Alkenes >> Polarised alkene - pyrazines OR Michael addition >> Polarised Alkenes >> Polarised alkene - pyridines OR Michael addition >> Polarised Alkynes OR Michael addition >> Polarised Alkynes >> Polarised alkyne - pyridine OR Michael addition >> Polarised Alkynes >> Polarised alkyne - pyrimidine OR Michael addition >> Polarised Alkynes >> Polarised alkyne - sulfone OR Michael addition >> Polarized Azo Compounds  OR Michael addition >> Polarized Azo Compounds  >> Azocarbonamides OR SN2 OR SN2 >> Episulfonium Ion Formation OR SN2 >> Episulfonium Ion Formation >> Mustards OR SN2 >> SN2 reaction at a sp2 carbon atom OR SN2 >> SN2 reaction at a sp2 carbon atom >> Polarised alkenes with a halogen leaving group OR SN2 >> SN2 reaction at a sulphur atom OR SN2 >> SN2 reaction at a sulphur atom >> Sulfenyl halides OR SN2 >> SN2 reaction at a sulphur atom >> Sulfoxides of disulfides OR SN2 >> SN2 reaction at a sulphur atom >> Thiosulfonates OR SN2 >> SN2 reaction at sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Alkyl diazo OR SN2 >> SN2 reaction at sp3 carbon atom >> alpha-Halo ethers OR SN2 >> SN2 reaction at sp3 carbon atom >> alpha-Halobenzyls (and related cyano, sulfate and sulphonate subs. chem.) OR SNAr OR SNAr >> Nucleophilic aromatic substitution OR SNAr >> Nucleophilic aromatic substitution >> Activated halo-benzenes OR SNAr >> Nucleophilic aromatic substitution >> Activated halo-pyridines by Protein binding by OECD

 

Domain logical expression index: "h"

 

Referential boundary:The target chemical should be classified as No alert found by Protein binding alerts for skin sensitization by OASIS v1.1

 

Domain logical expression index: "i"

 

Referential boundary:The target chemical should be classified as SN2 OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> alpha-haloalkanes by Protein binding alerts for skin sensitization by OASIS v1.1

 

Domain logical expression index: "j"

 

Parametric boundary:The target chemical should have a value of log Kow which is >= -1.77

 

Domain logical expression index: "k"

 

Parametric boundary:The target chemical should have a value of log Kow which is <= -1.22

 

 

Applicant's summary and conclusion

Interpretation of results:
slightly irritating
Remarks:
Migrated information expert judgement Criteria used for interpretation of results: expert judgment
Conclusions:
This study and the conclusions which are drawn from it fulfil the quality criteria (validity, reliability, repeatability).

Primary (Dermal) Irritation Index (PII) < 2; Slightly irritating based on expert judgement
Executive summary:

A Primary Irritation Index (PII) value of less than 2 was derived by QSAR using the OECD Toolbox. The model was based on in vivo skin irritation data using the five nearest neighbours. The test substance was determined to be slightly irritating to the skin based on expert judgement. Supporting documentation is provided in the attached prediction report.