Paracetamol

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation: in vivo (non-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]: Not sensitising; Estimation for S M A N for CAS 103-90-2

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:

Prediction is done using QSAR Toolbox version 3.1

GLP compliance:

no

Type of study:

guinea pig maximisation test

Test material

Test material information

Constituent 1

Reference substance name:

Paracetamol

EC Number:

203-157-5

EC Name:

Paracetamol

Cas Number:

103-90-2

Molecular formula:

C8H9NO2

IUPAC Name:

.

Details on test material:

- Name of test material: Paracetamol
- Substance type: Organic
- Physical state: Solid

In vivo test system

Test animals

Species:

guinea pig

Strain:

not specified

Sex:

not specified

Study design: in vivo (non-LLNA)

Induction

Route:

other: no data

Vehicle:

no data

Challenge

Route:

other: no data

Vehicle:

no data

Positive control substance(s):

not specified

Results and discussion

In vivo (non-LLNA)

Results

Reading:

1st reading

Group:

test chemical

Dose level:

Details not available

No. with + reactions:

0

Clinical observations:

Not sensitising

Remarks on result:

other: Reading: 1st reading. Group: test group. Dose level: Details not available. No with. + reactions: 0.0. Clinical observations: Not sensitising .

Any other information on results incl. tables

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

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Phenols (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aryl AND Carboxamide AND Phenol AND Precursors quinoid compounds by Organic functional groups

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Carboxamide AND Overlapping groups AND Precursors quinoid compounds by Organic functional groups (nested)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Alcohol, olefinic attach [-OH] AND Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aliphatic Nitrogen, one aromatic attach [-N] AND Amide, aliphatic attach [-C(=O)N] AND Aromatic Carbon [C] AND Carbonyl, aliphatic attach [-C(=O)-] AND Hydroxy, aromatic attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND Nitrogen, two or tree olefinic attach [>N-] AND Olefinic carbon [=CH- or =C<] AND Oxygen, one aromatic attach [-O-] by Organic functional groups (US EPA)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Aromatic compound AND Carbonic acid derivative AND Carboxylic acid amide AND Carboxylic acid derivative AND Carboxylic acid sec. amide AND Hydroxy compound AND Phenol by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 15 - Nitrogen N AND Group 16 - Oxygen O by Chemical elements

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Not categorized by OECD HPV Chemical Categories

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Cresols OR m,p - Cresols OR PFOA OR Primary amines OR Secondary amines by OECD HPV Chemical Categories

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS v1.1

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Acyl transfer via nucleophilic addition reaction OR Acylation >> Acyl transfer via nucleophilic addition reaction >> Isocyanates and isothiocyanates OR Michael addition OR Michael addition >> Michael addition on conjugated systems with electron withdrawing group OR Michael addition >> Michael addition on conjugated systems with electron withdrawing group >> alpha,beta-carbonyl compounds with polarized double bonds OR Nucleophilic addition OR Nucleophilic addition >> Addition to Carbon-hetero double/triple bond OR Nucleophilic addition >> Addition to Carbon-hetero double/triple bond >> Azomethyne type compounds OR Schiff base formation OR Schiff base formation >> Schiff base formation with carbonyl compounds OR Schiff base formation >> Schiff base formation with carbonyl compounds >> Aldehydes OR SN2 OR SN2 >> Nucleophilic substitution at sp2 Carbon atom OR SN2 >> Nucleophilic substitution at sp2 Carbon atom >> Azomethynes with a sulfo leaving group OR SNAr OR SNAr >> Nucleophilic aromatic substitution on activated halogens OR SNAr >> Nucleophilic aromatic substitution on activated halogens >> Activated haloarenes by Protein binding by OASIS v1.1

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.207

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.687

Applicant's summary and conclusion

Interpretation of results:

not sensitising

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

According to the quantitative structure activity relationship model prediction, Paracetamol was predicted as not being sensitising to guinea pig skin by Guinea pig maximisation test.

Executive summary:

According to the quantitative structure activity relationship model prediction, Paracetamol was predicted as not being sensitising to guinea pig skin by Guinea pig maximisation test.

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