Registration Dossier

Administrative data

Endpoint:
eye 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 / tissue source

Species:
rabbit

Results and discussion

In vivo

Results
Irritation parameter:
overall irritation score
Score:
6.66
Remarks on result:
other: MMAS (modified maximum average score)

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: MMAS

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(not "f")) ) and "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 Eye irritation/corrosion Inclusion rules by BfR

 

Domain logical expression index: "c"

 

Referential boundary:The target chemical should be classified as Aliphatic glycerol monoethers OR Aliphatic monoalcohols OR Derivatives of alpha amino benzene OR Organic phosphonic acids and their derivatives OR Organic sulphonic salts OR Thiazoles and thiazolidines OR Triphenylphosphonium salts by Eye 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 alerts for skin sensitization by OASIS v1.1

 

Domain logical expression index: "f"

 

Referential boundary:The target chemical should be classified as SN2 OR SN2 >> Interchange reaction with sulphur containing compounds OR SN2 >> Interchange reaction with sulphur containing compounds >> Thiols and disulfide compounds 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: "g"

 

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

 

Domain logical expression index: "h"

 

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: "i"

 

Referential boundary:The target chemical should be classified as Ethylenglycolethers OR Ketones OR Quaternary organic ammonium compounds by Skin irritation/corrosion Inclusion rules by BfR

 

Domain logical expression index: "j"

 

Parametric boundary:The target chemical should have a value of log Kow which is >= -1.65

 

Domain logical expression index: "k"

 

Parametric boundary:The target chemical should have a value of log Kow which is <= -0.14

 

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).

MMAS (modified maximum average score) = 6.66, Slightly irritating based on expert judgement
Executive summary:

A MMAS (modified maximum average score) of 6.66 was derived by QSAR using the OECD Toolbox. The model was based on in vivo rabbit eye irritation using the five nearest neighbours. The test substance was determined to be slightly irritating to the eye based on expert judgement. Supporting documentation is provided in the attached prediction report.