Allyltributylphosphonium chloride

Genetic toxicity: in vitro

Administrative data

Endpoint:

in vitro gene mutation study in bacteria

Remarks:

QSAR

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

Study Completion Date: 3rd May, 2018

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:

1. SOFTWARE
• Nexus DEREK

2. MODEL (incl. version number)
• Nexus DEREK v6.0.1
• OECD QSAR Toolbox v4.2 (profiling results)
• Danish QSAR Database

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Constituent
SMILES
Allyltributylphosphonium chloride
[Cl-].CCCC[P+](CCCC)(CCCC)CC=C
Prop-1-en-1-yltributylphosphonium chloride
[Cl-].CCCC[P+](CCCC)(CCCC)C=CC
Sulfolane
C1CCCS1(=O)=O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
These QSAR models has been designed to be used for regulatory purposes and based on the QSAR results, this report predicts the consensus endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the OECD Guideline for Testing of chemcials No. 471: Bacterial Reverse Mutation Test

5. APPLICABILITY DOMAIN
The QSARs used in this report cannot differentiate accurately between isomers. However as the two constituents being position isomers with strong similarity between chemical structures, results for Prop-1-en-1-yltributylphosphonium chloride were considered identical as that for Allyltribuylphosphonium chloride.
The final consensus result for Ames mutagenicity was derived by applying a consensus method on the reliable results derived for individual constituents in the mixture.

Data source

Reference

Reference 1

Reference Type:

other: QSAR

Title:

Nexus DEREK v 6.0.1

Year:

2018

Bibliographic source:

DEREK predicts the skin sensitisation potential of a substance based on the triggered structural alerts for this endpoint.

Reference 2

Reference Type:

other: QSAR

Title:

OECD QSAR Toolbox v4.2

Year:

2018

Bibliographic source:

The latest version of the OECD QSAR Toolbox facilitates the profiling of a query substane based on the following skin sensitisation relevant profilers incorporated into its interface

Reference 3

Reference Type:

other: QSAR

Title:

Danish QSAR Database

Year:

2018

Bibliographic source:

battery of the following three individual models: SciQSAR LeadScope Case Ultra

Materials and methods

Test guideline

Guideline:

OECD Guideline 471 (Bacterial Reverse Mutation Assay)

Principles of method if other than guideline:

OECD QSAR Toolbox v4.2

The latest version of the OECD QSAR Toolbox facilitates the profiling of a query substance based on the following
Ames Mutagenicity relevant profilers incorporated into its interface:

Nexus DEREK

DEREK predicts the Ames Mutagenicity potential of a substance based on the triggered structural alerts for this endpoint. The report also provides detailed information about each triggered alert and also the strength of the reliability in prediction.
Danish QSAR Database

The Ames mutagenicity for the query substance was predicted using the battery of the following three individual models:

SciQSAR
LeadScope
Case Ultra

For the following endpoint:
Ames test in S. typhimurium (in vitro)

Test material

Test material information

Constituent 1

Reference substance name:

Allyltributylphosphonium chloride

EC Number:

216-231-7

EC Name:

Allyltributylphosphonium chloride

Cas Number:

1530-48-9

Molecular formula:

C15H32P.Cl

IUPAC Name:

tributyl(prop-2-en-1-yl)phosphanium chloride

impurity 1

Reference substance name:

Tributyl-1-propen-1-yl-phosphonium chloride

Molecular formula:

C15H32P.Cl

IUPAC Name:

Tributyl-1-propen-1-yl-phosphonium chloride

impurity 2

Reference substance name:

Tetrahydrothiophene 1,1-dioxide

EC Number:

204-783-1

EC Name:

Tetrahydrothiophene 1,1-dioxide

Cas Number:

126-33-0

Molecular formula:

C4H8O2S

IUPAC Name:

tetrahydrothiophene 1,1-dioxide

Specific details on test material used for the study:

Constituent SMILES
Allyltributylphosphonium chloride [Cl-].CCCC[P+](CCCC)(CCCC)CC=C
Prop-1-en-1-yltributylphosphonium chloride [Cl-].CCCC[P+](CCCC)(CCCC)C=CC
Tetrahydrothiophene 1,1-dioxide C1CCCS1(=O)=O

Results and discussion

Test results

Key result

Remarks on result:

no mutagenic potential (based on QSAR/QSPR prediction)

Any other information on results incl. tables

Results with OECD QSAR Toolbox:

No structural alerts were triggered using any of the profilers for any of the three mono-constituents.

OECD QSAR profiler	Result
DNA binding by OASIS	No alert found
DNA binding by OECD	No alert found
In vitro mutagenicity (Ames test) alerts by ISS	No alert found
In vivo mutagenicity (micronucleus test) alerts by ISS	No alert found
Protein binding alerts for chromosomal aberration by OASIS	No alert found

 

 

 

Results with Nexus DEREK:

 

No structural alerts were triggered for Mutagenicity forAllyltribuylphosphonium chloride.Results for Prop-1-en-1-yltributylphosphonium chloride were considered the same as that for Allyltribuylphosphonium chloride as both these substances are position isomers.

Mutagenicityin vitroin bacterium, Escherichia coli and Salmonella typhimurium is INACTIVE: No misclassified or unclassified features.

Results with Danish QSAR Database:

Danish QSAR Database predicted Sulfolane as non-mutagenic.

Model	Prediction
SciQSAR	Non-mutagenic (inside the applicability domain)
Leadscope	Non-mutagenic (inside the applicability domain)
Case Ultra	Non-mutagenic (inside the applicability domain)
Battery	Non-mutagenic (inside the applicability domain)

Applicant's summary and conclusion

Conclusions:

Based on multiple QSAR models applied, the mixture of Allyltribuylphosphonium chloride, Prop-1-en-1-yltributylphosphonium chloride and Tetrahydrothiophene 1,1-dioxide was predicted as non-mutagenic for the Ames mutagenicity test.