Allyltributylphosphonium chloride

Skin irritation / corrosion

Administrative data

Endpoint:

skin irritation / corrosion, other

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
Derek Nexus


2. MODEL (incl. version number)
• Danish QSAR Database
• OECD QSAR Toolbox v 4.2 (profiling results)
• Nexus DEREK v 6.0.1

These QSAR models have 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 Chemicals No. 404: Acute Dermal Irritation/Corrosion

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL

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
Klimisch 2 : Final QSAR result is reliable and can reliably replace an experimental result with the OECD Guideline for Testing of Chemicals No. Testing of Chemicals No. 404: Acute Dermal Irritation/Corrosion. The query substance falls within the applicablity domain of all the models used in predicting the final consensus result. However, one or multiple models covered within this report cannot generate all the documentation such as QMRF and QPRF required under REACH.


5. APPLICABILITY DOMAIN

Only the result based on SciQSAR is reliable as it is inside the applicability domain. Based on this model, Sulfolane will be classified as irritant to the skin.
This tool did not provide any results were derived for the other two mono-constituents.

No structural alerts were triggered with this tool for skin irritation for Allyltributylphosphonium 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

Data source

Reference

Title:

Derek Nexus

Year:

2018

Bibliographic source:

• Danish QSAR Database • OECD QSAR Toolbox v 4.2 (profiling results) • Nexus DEREK v 6.0.1

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: ECHA Guidance on QSAR R6

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

Results and discussion

In vitro

Results

Irritation / corrosion parameter:

other: QSAR

Remarks on result:

other: No structural alerts

Applicant's summary and conclusion

Interpretation of results:

Category 2 (irritant) based on GHS criteria

Conclusions:

Combining the results derived for individual constituents using multiple QSAR models, the substance is predicted as at least irritant to the skin. As the above-mentioned models cannot provide any specific predictions for Skin corrosion, no conclusions can be made if the mixture is skin irritant or corrosive.
Klimisch score assigned by the study investigator for the final prediction: K2