Allyltributylphosphonium chloride

Vapour pressure

Administrative data

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

3/05/2018

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
OPERA

2. MODEL (incl. version number)
OPERA v1.5 (via Chemistry Dashboard)

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
KREATiS explanation for Klimisch 2 : Final QSAR result is reliable and can reliably replace an experimental result with the OECD Guideline for Testing of Chemicals No. 104, "Vapour Pressure”.. 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
OPERA v1.5 (via Chemistry Dashboard)
This model is based on the Distance weighted k-nearest neighbors (kNN). k=5. The approach is considered as a refinement of the classical kNN classification algorithm. Distance measure used = Euclidean distance

Data source

Reference

Reference Type:

other: QSAR

Title:

OPERA v1.5 (via Chemistry Dashboard)

Year:

2017

Bibliographic source:

In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine Learning. Journal of Chemical Information and Modeling 2017 57 (1)

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

OECD Guideline 104 (Vapour Pressure Curve)

Deviations:

no

Principles of method if other than guideline:

This model is based on the Distance weighted k-nearest neighbors (kNN). k=5. The approach is considered as a refinement of the classical kNN classification algorithm. Distance measure used = Euclidean distance.

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

Vapour pressure

Key result

Test no.:

#1

Temp.:

ca. 20 °C

Vapour pressure:

4.586 Pa

Any other information on results incl. tables

Following QSAR model was applied to predict the final Vapour Pressure for Mixture of Allyltribuylphosphonium

chloride, Prop-1-en-1-yltributylphosphonium chlori and Tetrahydrothiophene 1,1-dioxide

. 

 

Applicant's summary and conclusion

Conclusions:

The final Vapour Pressure predicted for Mixture of Allyltribuylphosphonium chloride, Prop-1-en-1-yltributylphosphonium chloride and Tetrahydrothiophene 1,1-dioxide assigned by the study investigator: 4.586 Pa.