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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:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
QSAR prediction:QSAR method for chemicals properties assessment. Relevant for in vitro (Ames test) mutagenicity endpoints.

Data source

Reference
Reference Type:
other: QSAR model
Title:
In vitro mutagenicity (Ames test) alerts by ISS
Author:
Romualdo Benigni, Cecilia Bossa
Year:
2013
Bibliographic source:
Institute for Health and Consumer Protection, Joint Research Centre - European Commission, Ispra, Italy; Istituto Superiore di Sanità (ISS), Rome, Italy

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: ToxTree: Benigni/Bossa rules for carcinogenicity and mutagenicity
Principles of method if other than guideline:
This profiler is based on the Mutagenicity/Carcinogenicity module of the software Toxtree. It works as a decision tree for estimating in vitro (Ames test) mutagenicity, based on a list of 30 structural alerts (SAs). The SAs for mutagenicity are molecular functional groups or substructures known to be linked to the mutagenic activity of chemicals. As one or more SAs embedded in a molecular structure are recognised, the system flags the potential mutagenicity of the chemical. The present list of SAs is a subset of the original Toxtree list, obtained by eliminating the SAs for nongenotoxic carcinogenicity.
GLP compliance:
no
Remarks:
not applicable. QSAR model in vitro (Ames test) mutagenicity, based on a list of 30 structural alerts (SAs) relevant for in vitro (Ames test) mutagenicity endpoints.
Type of assay:
other: QSAR model

Test material

Constituent 1
Chemical structure
Reference substance name:
S-allyl O-pentyl dithiocarbonate
EC Number:
220-977-9
EC Name:
S-allyl O-pentyl dithiocarbonate
Cas Number:
2956-12-9
Molecular formula:
C9H16OS2
IUPAC Name:
(pentyloxy)(prop-2-en-1-ylsulfanyl)methanethione

Method

Target gene:
This profiler is based on the Mutagenicity/Carcinogenicity module of the software Toxtree. It works as a decision tree for estimating in vitro (Ames test) mutagenicity, based on a list of 30 structural alerts (SAs).
Species / strain
Species / strain / cell type:
S. typhimurium TA 100
Test concentrations with justification for top dose:
QSAR model in vitro (Ames test) mutagenicity, based on a list of 30 structural alerts (SAs) relevant for in vitro (Ames test) mutagenicity endpoints.
Controls
Untreated negative controls:
other: QSAR model
Negative solvent / vehicle controls:
other: QSAR model
True negative controls:
other: QSAR model
Positive controls:
other: QSAR model
Details on test system and experimental conditions:
This profiler is based on the Mutagenicity/Carcinogenicity module of the software Toxtree.
Evaluation criteria:
This profiler is based on the Mutagenicity/Carcinogenicity module of the software Toxtree. It works as a decision tree for estimating in vitro (Ames test) mutagenicity, based on a list of 30 structural alerts (SAs). The SAs for mutagenicity are molecular functional groups or substructures known to be linked to the mutagenic activity of chemicals. As one or more SAs embedded in a molecular structure are recognised, the system flags the potential mutagenicity of the chemical. The present list of SAs is a subset of the original Toxtree list, obtained by eliminating the SAs for nongenotoxic carcinogenicity.

Results and discussion

Test results
Species / strain:
S. typhimurium TA 100
Metabolic activation:
with and without
Genotoxicity:
negative
Cytotoxicity / choice of top concentrations:
no cytotoxicity
Vehicle controls validity:
other: QSAR model
Untreated negative controls validity:
other: QSAR model
Additional information on results:
Benigni/Bossa rules for carcinogenicity and mutagenicity:
- Structural Alert for genotoxic carcinogenicity NO
- Potential S. typhiunium TA100 mutagen based on QSAR NO
- Negative for genotoxic carcinogenicity YES

Any other information on results incl. tables

1.6. Profiling results:

DNA binding by OECD

No alert found

Est rogen Receptor Binding

Non binder, non cyclic structure

OECD HPV Chemical Categories

Not categorized

Protein binding by OECD

No alert found

Protein binding potency

Not possible to classify according to these rules (GSH)

Superfragments

No superfragment

Toxic hazard classification by Cramer (original)

High (Class III)

US-EPA New Chemical Categories

Not categorized

Applicant's summary and conclusion

Conclusions:
Interpretation of results ):negative
No alert found.The query structure is not recognized among the in vitro mutagenicity (Ames test) alerts by ISS.
The query structure is not recognized among the in vitro mutagenicity (Ames test) alerts by ISS and therefore S-allyl O-pentyl dithiocarbonate does not cause in vitro mutagenicity (Ames test)
Executive summary:

The query structure is not recognized among the in vitro mutagenicity (Ames test) alerts by ISS and does not cause in vitro mutagenicity (Ames test).

No mutagenic activity in the (Q)SAR study, In vitro mutagenicity (Ames test) alerts by ISS for  S-allyl O-pentyl dithiocarbonate

and does not cause in vitro mutagenicity (Ames test) .This QSAR method is Relevant for in vitro (Ames test) mutagenicity endpoints.