N,N-dimethylaniline

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation: in vivo (LLNA)

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: Predicted data

Title:

[R]: 24.5 %; Estimation for EC3 for CAS 121-69-7

Author:

Sustainability Support Services (Europe) AB

Year:

2013

Bibliographic source:

QSAR toolbox Version 3.1

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: Estimated data

Principles of method if other than guideline:

The prediction is done by using QSAR Toolbox Version 3.1

GLP compliance:

no

Type of study:

mouse local lymph node assay (LLNA)

Test material

Test material information

Constituent 1

Reference substance name:

N,N-dimethylaniline

EC Number:

204-493-5

EC Name:

N,N-dimethylaniline

Cas Number:

121-69-7

Molecular formula:

C8H11N

IUPAC Name:

N,N-dimethylaniline

Details on test material:

- Name of test material: N,N-dimethylaniline
- Substance type: Organic
- Physical state: liquid
- SMILES:c1(N(C)C)ccccc1

In vivo test system

Test animals

Species:

mouse

Strain:

not specified

Sex:

not specified

Study design: in vivo (LLNA)

Vehicle:

not specified

Concentration:

not reported

No. of animals per dose:

not reported

Results and discussion

In vivo (LLNA)

Results

Parameter:

SI

Remarks on result:

other: EC3: 24.5 %

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: EC3
Estimation method: Takes average value from the 3 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Similarity boundary:Target: c1(N(C)C)ccccc1
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules (GSH) by Protein binding potency

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Extremely reactive (GSH) OR Extremely reactive (GSH) >> 2-bromo dinitriles (SN2) OR Highly reactive (GSH) OR Highly reactive (GSH) >> 2-Alken-1-als (MA) OR Highly reactive (GSH) >> 3-Alken-2-ones (MA) OR Highly reactive (GSH) >> 4-Vinylpyridine (MA) OR Highly reactive (GSH) >> Alkyl 2-alkyonates (MA) OR Highly reactive (GSH) >> alpha-bromo toluenes (SN2) OR Highly reactive (GSH) >> Cinnamaldehydes (MA) OR Moderately reactive (GSH) OR Moderately reactive (GSH) >> 2-Vinylpyridine (MA) OR Moderately reactive (GSH) >> Substituted 1-Alken-3-ones (MA) OR Moderately reactive (GSH) >> Substituted 2-Alken-1-als (MA) by Protein binding potency

Domain logical expression index: "d"

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

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as No alert found by rtER Expert System ver.1 - USEPA

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Alkoxyphenols by rtER Expert System ver.1 - USEPA

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is >= 2.11

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.21

Applicant's summary and conclusion

Interpretation of results:

other: Weak sensitising

Remarks:

Criteria used for interpretation of results: EU

Conclusions:

The substance N,N-dimethylaniline is estimated to have an EC3 value of 24.3 % in the LLNA test.

Executive summary:

The substance N,N-dimethylaniline is estimated to have an EC3 value of 24.3 % in the LLNA test. This value indicates that the substance will act as a weak sensitiser in mice.