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Toxicological information

Skin sensitisation

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Administrative data

Endpoint:
skin sensitisation
Remarks:
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 data
Title:
R: QSAR Toolbox 2.3.0.1132 prediction for "Skin Sensitisation" read across evaluation for 83-73-8
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:
Prediction is done using QSAR Toolbox version 2.3.
GLP compliance:
no
Type of study:
not specified

Test material

Constituent 1
Chemical structure
Reference substance name:
Diiodohydroxyquinoline
EC Number:
201-497-9
EC Name:
Diiodohydroxyquinoline
Cas Number:
83-73-8
Molecular formula:
C9H5I2NO
IUPAC Name:
5,7-diiodoquinolin-8-ol
Details on test material:
- Name of test material: diiodohydroxyquinoline
- Molecular formula: C9H5I2NO
- Molecular weight: 396.95
- Substance type: organic
- Physical state: solid

In vivo test system

Test animals

Species:
other: no data
Strain:
not specified
Sex:
not specified

Study design: in vivo (non-LLNA)

Induction
Vehicle:
no data
Challenge
Vehicle:
no data

Results and discussion

In vivo (non-LLNA)

Results
Reading:
1st reading
Group:
test chemical
Clinical observations:
Weakly positive
Remarks on result:
other: Reading: 1st reading. Group: test group. Clinical observations: Weakly positive.

Any other information on results incl. tables






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

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

Domain logical expression index: "a"

Similarity boundary:Target: c1(I)c(O)c2c(c(I)c1)cccn2
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as High (Class III) by Toxic hazard classification by Cramer (original)

Domain logical expression index: "c"

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

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Activated alkyl or aryl esters OR Active cyclic agents OR Acyl halide of carboxylic acids OR Aldehydes OR alpha,beta-carbonyl compounds with polarized double bonds OR alpha,beta-carbonyl compounds with polarized triple bond OR alpha-activated benzyls OR alpha-activated haloalkanes OR alpha-haloalkanes OR Amide OR Azalactones OR C-Nitroso compounds OR Cyanoalkenes OR Diketones OR Epoxides, Aziridines and Sulfuranes OR Isocyanates and isothiocyanates OR Isothiazolones derivatives OR Ketones OR MA: Acyl transfer via nucleophilic addition reaction OR MA: Addition to Carbon-hetero double/triple bond OR MA: Direct acylation involving a leaving group OR MA: Electrostatic interaction of tetraalkylammonium ions with protein carboxylates OR MA: Ester aminolysis OR MA: Ester aminolysis or thiolysis OR MA: Interchange reaction with sulphur containing compounds OR MA: Michael addition on conjugated systems with electron withdrawing group OR MA: Michael type addition on vinyl pirydines and activated ethenylarenes OR MA: Nucleophilic addition at polarized N-functional double bond OR MA: Nucleophilic cycloaddition to diketones OR MA: Nucleophilic substitution at sp3 Carbon atom OR MA: Nucleophilic substitution on benzylic carbon atom OR MA: Pyrazolones and pyrazolidinones derivatives OR MA: Ring opening acylation OR MA: Ring opening SN2 reaction OR MA: Schiff base formation with carbonyl compounds OR Mechanistic Domain: Acylation OR Mechanistic Domain: Ionic OR Mechanistic Domain: Michael addition OR Mechanistic domain: Nucleophilic addition OR Mechanistic Domain: Schiff base formation OR Mechanistic Domain: SN2 OR N-acylamides OR N-sulfonylazomethyne compounds OR Pyrazolones and pyrazolidinones OR Tetraalkylammonium ions OR Thiocyanates OR Thiols and disulfide compounds OR Vinyl pyridines by Protein binding by OASIS

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Phenols by Skin irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Aldehydes OR Aromatic amines OR Ethylenglycolethers OR Inclusion rules not met OR Ketones OR Quaternary organic ammonium compounds by Skin irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "g"

Parametric boundary:The target chemical should have a value of log Kow which is >= 3.28

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.55

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, the substance diiodohydroxyquinoline was found to be weakly sensitising to skin. However, the sensitization potential was considered significant enough for classification.
Executive summary:

According to the quantitative structure activity relationship model prediction, the substance diiodohydroxyquinoline was found to be weakly sensitising to skin. However, the sensitization potential was considered significant enough for classification.