Methylurea

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation

Remarks:

in vivo

Type of information:

migrated information: read-across based on grouping of substances (category approach)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Data source

Reference

Reference Type:

other: read across tool

Title:

17.04.2015 10:37 [R]: Negative; Estimation for Skin Sensitisation for CAS 598-50-5

Author:

OECD Toolbox 3.3.0.152, Database version: 3.8.3/3.1.2

Year:

2015

Bibliographic source:

see TPRF

Materials and methods

Test guideline

Qualifier:

no guideline required

Guideline:

other: QSAR Toolbox 3.3.0.152

Principles of method if other than guideline:

read across based on grouping of substances predicted by QSAR toolbox 3.3.0.152

GLP compliance:

not specified

Type of study:

other: LLNA, GPMT

Test material

Test material information

Constituent 1

Reference substance name:

Methylurea

EC Number:

209-935-0

EC Name:

Methylurea

Cas Number:

598-50-5

Molecular formula:

C2H6N2O

IUPAC Name:

methylurea

Details on test material:

SMILES:CNC(N)=O

In vivo test system

Test animals

Species:

other: mouse, guinea pig

Results and discussion

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: "Skin Sensitisation"
Estimation method: Takes highest mode value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Substituted Ureas by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Amino, aliphatic attach [-N<] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] AND Urea [-OC(=O)N-] by Organic functional groups (US EPA)

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as 1,2-Oxaza compounds [N-C-O-] OR 2-Aminoalkyl acetamide [NCOCN<] OR Acid, aliphatic attach [-COOH] OR Acid, aromatic attach [-COOH] OR Alcohol, olefinic attach [-OH] OR Alcohol-acid Carbon [HO-C-COOH] OR Aliphatic Carbon [C] OR Aliphatic Carbon, two phenyl attach [-C-]  OR Aliphatic Carbon, two phenyl attach [-CH2-]  OR Aliphatic Nitrogen, one aromatic attach [-N] OR Aliphatic Nitrogen, two aromatic attach [-N-] OR Aliphatic Oxygen, two aromatic attach [-O-] OR Alpha-oxoamide [C(C(=O))C(=O)N] OR Amide, aliphatic attach [-C(=O)N] OR Amide, aromatic attach [-C(=O)N] OR Amino alcohol [-OC(N)COH] OR Amino Triazine/Pyrazine/Pyrimidine  OR Amino-carbonyl compound [NCC(=O)-C] OR Aromatic Carbon [C] OR Aromatic Nitrogen OR Aromatic-N-C-Aromatic  OR Azo [-N=N-] OR Carbonyl, aliphatic attach [-C(=O)-] OR Carbonyl, olefinic attach [-C(=O)-] OR Carbonyl, one aromatic attach [-C(=O)-] OR Chlorine, aromatic attach [-Cl] OR Chlorine, olefinic attach [-Cl] OR Ester, aliphatic attach [-C(=O)O] OR Fluorine, aliphatic attach [-F] OR Hydroxy, aliphatic attach [-OH] OR Hydroxy, aromatic attach [-OH] OR Multi alcohol  OR N-(beta-oxyalkyl) hydroxylamine derivative [-OCC(-N-)-O] OR N-aryl arene amide[C{ar}NC(=O)C{ar}] OR Nitro, aromatic attach [-NO2] OR Nitrogen, hydrogen attach {v+5} OR Nitrogen, two or tree olefinic attach [>N-] OR Ortho-hydroxy to misc. -CO-  OR Oxygen, one aromatic attach [-O-] OR Oxygen, two olefinic attach [-O-] OR Pyridine, non fused rings  OR Suflur {v+4} or {v+6} OR Sulfamide, aromatic attach [-SO2-N] OR Sulfonate, aromatic attach [-SO2-O] OR Sulfonyl amide, aromatic attach [-S(=O)N-] OR Sulfur, nitrogen attach [-S-] OR Sym-Triazine ring  OR Urea, N and N'-diaryl subsrituted  OR Ureide [NC(=O)NC(=O)] by Organic functional groups (US EPA)

Domain logical expression index: "d"

Parametric boundary:The target chemical should have a value of log Kow which is >= -1.82

Domain logical expression index: "e"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.182

The substance is considered a non sensitizer based on read across to the following substances:

2-imidazolidinone, CAS 120-93-4

n,n-dimethylurea, CAS 96-31-1

6-methyl-2-oxoperhydropyrimidin-4-ylurea1, CAS 129-42-6

1,3-dimethyl-2-imidazolidinone, CAS 80-73-9

Applicant's summary and conclusion

Interpretation of results:

not sensitising

Remarks:

Migrated information

Executive summary: