5-nitro-o-anisidine

Eye irritation

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

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

Test material information

Constituent 1

Reference substance name:

5-nitro-o-anisidine

EC Number:

202-770-5

EC Name:

5-nitro-o-anisidine

Cas Number:

99-59-2

Molecular formula:

C7H8N2O3

IUPAC Name:

2-methoxy-5-nitroaniline

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.