5-oxo-1-(4-sulphophenyl)-2-pyrazoline-3-carboxylic acid

Skin irritation / corrosion

Administrative data

Endpoint:

skin 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: predicted daat

Title:

[R]: not irritating; Estimation for Irritation / Corrosion for CAS 118-47-8

Author:

Sustainability Support Services (Europe) AB

Year:

2016

Bibliographic source:

SSS QSAR Prediction Team

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: predicted data

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3

GLP compliance:

not specified

Test material

Test material information

Constituent 1

Reference substance name:

5-oxo-1-(4-sulphophenyl)-2-pyrazoline-3-carboxylic acid

EC Number:

204-254-5

EC Name:

5-oxo-1-(4-sulphophenyl)-2-pyrazoline-3-carboxylic acid

Cas Number:

118-47-8

Molecular formula:

C10H8N2O6S

IUPAC Name:

5-oxo-1-(4-sulphophenyl)-2-pyrazoline-3-carboxylic acid

Constituent 2

Reference substance name:

Pyrazolone T

IUPAC Name:

Pyrazolone T

Test material form:

solid: particulate/powder

Remarks:

migrated information: powder

Details on test material:

- Name of test material (as cited in study report):Pyrazolone T
- Molecular formula :C10H8N2O6S
- Molecular weight :284.2472 g/mol
-SMILES:OC(=O)C1CC(=O)N(c2ccc(S(O)(=O)=O)cc2)N=1

Test animals

Species:

other: human reconstituted skin model (EpiDerm)

Test system

Type of coverage:

open

Preparation of test site:

other: not applicable

Vehicle:

unchanged (no vehicle)

Controls:

not specified

Amount / concentration applied:

approx 25 mg

Duration of treatment / exposure:

60 minutes

Observation period:

incubation of 24 hours plus subsequent 18 ± 2 hours for post-incubation period

Number of animals:

not applicable

Details on study design:

three tissues were treated with the substance
- negative and positive controls (Sodium dodecylsulphate, CAS No. 151-21-3, solution in deionised H2O containing 5%) were run in parallel

Results and discussion

In vitro

Results

Irritation / corrosion parameter:

other: other: cell viability

Remarks on result:

other: Basis: other: MTT reduction. Time point: 42 hours. Reversibility: other: not applicable. Remarks: not irritating. (migrated information)

Any other information on results incl. tables

Estimation method: Takes mode value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

(((((((("a" or "b" or "c" or "d" )  and ("e" and ( not "f") )  )  and ("g" and ( not "h") )  )  and "i" )  and "j" )  and "k" )  and "l" )  and ("m" and "n" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Aryl OR Carboxylic acid OR Pyrazolone OR Sulfonic acid OR Unsaturated heterocyclic amine OR Unsaturated heterocyclic fragment by Organic Functional groups ONLY

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aryl OR Carboxylic acid OR Overlapping groups OR Pyrazolone OR Sulfonic acid by Organic Functional groups (nested) ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Alcohol, olefinic attach [-OH] OR Aliphatic Carbon [CH] OR Aliphatic Carbon [-CH2-] OR Aliphatic Nitrogen, one aromatic attach [-N] OR Amide, aliphatic attach [-C(=O)N] OR Amino-carbonyl compound [NCC(=O)-C] OR Aromatic Carbon [C] OR Azomethine, aliphatic attach [-N=C] OR Carbonyl, aliphatic attach [-C(=O)-] OR Carbonyl, olefinic attach [-C(=O)-] OR Hydrazine [>N-N<] OR Hydroxy, sulfur attach [-OH] OR Miscellaneous sulfide (=S) or oxide (=O) OR Nitrogen, two or tree olefinic attach [>N-] OR Olefinic carbon [=CH- or =C<] OR Suflur {v+4} or {v+6} OR Sulfinic acid [-S(=O)OH] OR Sulfonate, aromatic attach [-SO2-O] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Aromatic compound OR Carbonic acid derivative OR Carboxylic acid derivative OR Heterocyclic compound OR Sulfonic acid OR Sulfonic acid derivative by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "e"

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

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Michael addition OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes OR Michael addition >> Polarised Alkenes-Michael addition OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated amides OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated esters by DNA binding by OECD

Domain logical expression index: "g"

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: "h"

Referential boundary: The target chemical should be classified as Extremely reactive (GSH) OR Extremely reactive (GSH) >> Maleimides (MA) OR Highly reactive (GSH) OR Highly reactive (GSH) >> Furamates (MA) by Protein binding potency

Domain logical expression index: "i"

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

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Alcohol, olefinic attach [-OH] AND Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Nitrogen, one aromatic attach [-N] AND Amide, aliphatic attach [-C(=O)N] AND Amino-carbonyl compound [NCC(=O)-C] AND Aromatic Carbon [C] AND Azomethine, aliphatic attach [-N=C] AND Carbonyl, aliphatic attach [-C(=O)-] AND Carbonyl, olefinic attach [-C(=O)-] AND Hydrazine [>N-N<] AND Hydroxy, sulfur attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND Nitrogen, two or tree olefinic attach [>N-] AND Olefinic carbon [=CH- or =C<] AND Suflur {v+4} or {v+6} AND Sulfinic acid [-S(=O)OH] AND Sulfonate, aromatic attach [-SO2-O] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast by Biodeg probability (Biowin 6) ONLY

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast by Biodeg probability (Biowin 2) ONLY

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is >= -3.96

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of log Kow which is <= -1.31

Applicant's summary and conclusion

Interpretation of results:

not irritating

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

The substance Pyralozone T is estimated to be not irritating to human reconstituted skin model (EpiDerm).

Executive summary:

The skin irritation potential for Pyrazolone T is estimated using OECD QSAR toolbox version 3.3

The substance Pyralozone T is estimated to be not irritating to human reconstituted skin model (EpiDerm).