Registration Dossier

Toxicological information

Eye irritation

Currently viewing:

Administrative data

Endpoint:
eye irritation: in vivo
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: Prediction report
Title:
R: QSAR Toolbox 2.3.0.1132 prediction for MMAS read across evaluation for 99-59-2
Author:
Sustainability Support Services (Europe) AB
Year:
2012
Bibliographic source:
QSAR Toolbox Version 2.3

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: estimated data
Principles of method if other than guideline:
QSAR prediction is done using QSAR Toolbox Version 2.3
GLP compliance:
not specified

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
SMILES:c1(OC)c(N)cc(N(=O)=O)cc1

Test animals / tissue source

Species:
rabbit
Strain:
not specified

Test system

Vehicle:
not specified
Controls:
not specified
Duration of treatment / exposure:
1-3 days
Number of animals or in vitro replicates:
3,4,6

Results and discussion

In vivo

Results
Irritation parameter:
other: MMAS
Basis:
mean
Score:
24.5
Reversibility:
not specified

Any other information on results incl. tables






The prediction was based on dataset comprised from the following descriptors: MMAS
Estimation method: Taking average value from the 6 nearest neighbours
Domain logical expression:Result: In Domain

((("a" and ("b" and ( not "c") ) ) and "d" ) and ("e" and "f" ) )

Domain logical expression index: "a"

Similarity boundary:Target: c1(OC)c(N)cc(N(=O)=O)cc1
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

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

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Acetates OR Alkyl halides OR Allyl acetates and related chemicals OR beta-Halo ethers OR Epoxides OR MA: Direct Acylation Involving a Leaving group OR MA: Epoxides and Related Chemicals OR MA: Polarised Alkenes OR MA: SN2 reaction at sp3 carbon atom OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: SN2 OR Polarised alkene - esters by Protein binding by OECD

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as No superfragment by Superfragments

Domain logical expression index: "e"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.52

Domain logical expression index: "f"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.94

Applicant's summary and conclusion

Interpretation of results:
slightly irritating
Remarks:
Migrated information 24.5 Criteria used for interpretation of results: EU
Conclusions:
The predicted data for 5-nitro-o-anisidine, the MMAS value is estimated to be 24.5 on rabbit. based on this value it can be conduclied that 5-nitro-o-anisidine is slightly irritating to eyes.
Executive summary:

The predicted data for 5-nitro-o-anisidine, the MMAS value is estimated to be 24.5 on rabbit. based on this value it can be conduclied that 5-nitro-o-anisidine is slightly irritating to eyes.