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Toxicological information

Genetic toxicity: in vitro

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Administrative data

Endpoint:
in vitro gene mutation study in bacteria
Remarks:
Type of genotoxicity: gene mutation
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 "Gene Mutation" read across evaluation for 103-73-1
Author:
Sustainability Support Services (Europe) AB
Year:
2012
Bibliographic source:
QSAR Toolbox version 2.3

Materials and methods

Test guideline
Qualifier:
according to
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 assay:
bacterial reverse mutation assay

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
- Name of test material: Phenetole
- Substance type: Organic
- Physical state: Liquid

Method

Species / strain
Species / strain / cell type:
S. typhimurium TA 100
Additional strain / cell type characteristics:
not specified
Metabolic activation:
without
Metabolic activation system:
S9

Results and discussion

Test results
Species / strain:
S. typhimurium TA 100
Metabolic activation:
without
Genotoxicity:
negative
Cytotoxicity / choice of top concentrations:
not specified
Vehicle controls validity:
not specified
Untreated negative controls validity:
not specified
Positive controls validity:
not specified
Remarks on result:
other: all strains/cell types tested
Remarks:
Migrated from field 'Test system'.

Any other information on results incl. tables






The prediction was based on dataset comprised from the following descriptors: "Gene mutation"
Estimation method: Taking 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 ("h" and ( not "i") ) ) and ("j" and ( not "k") ) ) and ("l" and ( not "m") ) ) and ("n" and ( not "o") ) ) and ("p" and "q" ) )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Arene AND Ether AND Methyl AND Methylene by Organic functional groups

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Alkoxy AND Aryl AND Ether AND Methyl AND Methylene by Organic Functional groups (extended)

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Arene AND Ether by Organic functional groups (nested)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Alkoxy AND Aryl AND Ether AND Overlapping groups by Organic Functional groups (nested)(extended)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aromatic Carbon [C] AND Olefinic carbon [=CH- or =C<] AND Oxygen, one aromatic attach [-O-] by Organic functional groups (US EPA)

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Alkylarylether AND Aromatic compound AND Ether by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "g"

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

Domain logical expression index: "h"

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

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Aliphatic halides OR Aliphatic tertiary amines OR Alkyl phenols OR Allyl benzenes OR Alpha, beta- unsaturated ketones OR Arenes OR Aromatic N-hydroxylamines OR Aromatic nitro OR Aromatic nitroso OR Aromatic phenylureas OR Epoxides OR Hydroquinones OR MA: Carbenium Ion Formation OR MA: Direct Acting Epoxides and related OR MA: Epoxidation of Aliphatic Alkenes OR MA: Iminium Ion Formation OR MA: Nitrenium Ion Formation OR MA: Nitrosation_SN2 OR MA: P450 Mediated Activation to Quinones and Quinone-type Chemicals OR MA: Polarised Alkenes_Michael addition OR MA: Quinones and Quinone-type Chemicals OR MA: SN2 at an sp3 Carbon atom OR Mechanistic Domain: Michael addition OR Mechanistic Domain: SN1 OR Mechanistic Domain: SN2 OR Methylenedioxyphenyl OR Nitroso_SN2 OR N-Nitroso (alkylation) OR Phenoxy polarised alkenes OR Primary (unsaturated) heterocyclic amine OR Primary aromatic amine OR Quinones OR Secondary aromatic amine OR Sulfonates OR Tertiary aromatic amine by DNA binding by OECD

Domain logical expression index: "j"

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

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Acetates OR Activated halo-benzenes OR alpha-Halocarbonyls OR MA: Direct Acting Schiff Base Formers OR MA: Direct Acylation Involving a Leaving group OR MA: Polarised Alkenes OR MA: SN2 reaction at sp3 carbon atom OR MA: SNAr OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: Schiff Base Formers OR Mechanistic Domain: SN2 OR Mechanistic Domain: SNAr OR Mono-carbonyls OR Polarised alkene - aldehydes OR Thiophosphates by Protein binding by OECD

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as No alerts for carcinogenic activity by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Alkylbenzenes (Genotox) OR Halogenated benzene (Nongenotox) OR Heterocyclic Polycyclic Aromatic Hydrocarbons (Genotox) OR o-phenylphenol (Nongenotox) OR Simple aldehyde (Genotox) OR Structural alert for genotoxic carcinogenicity OR Structural alert for nongenotoxic carcinogenicity OR Substituted phenoxyacid (Nongenotox) by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as (N/A) by Oncologic Primary Classification

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Aromatic Amine Type Compounds OR Carbamate Type Compounds OR Phenol Type Compounds OR Polycyclic Aromatic Hydrocarbons - Homocyclic by Oncologic Primary Classification

Domain logical expression index: "p"

Parametric boundary:The target chemical should have a value of log Kow which is >= 2.47

Domain logical expression index: "q"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.71

Applicant's summary and conclusion

Conclusions:
Interpretation of results (migrated information):
negative without metabolic activation

Based on the prediction for in-vitro bacterial reverse mutation assay test on Salmonella typhimurium strain TA 100 without S9 metabolic activation it was estimated that Phenetole does not exhibit positive gene mutation effect.
Executive summary:

Based on the prediction for in-vitro bacterial reverse mutation assay test on Salmonella typhimurium strain TA 100 without S9 metabolic activation it was estimated that Phenetole does not exhibit positive gene mutation effect.