Dimethyloctadecyl[3-(trimethoxysilyl)propyl]ammonium chloride

Endpoint summary

Key value for chemical safety assessment

Skin sensitisation

Link to relevant study records

Reference

Endpoint:

skin sensitisation: in vivo (non-LLNA)

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 limited documentation / justification

Justification for type of information:

The supporting QMRF report has been attached

Qualifier:

according to guideline

Guideline:

other: Prediction is done using QSAR Toolbox version 3.4.

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.4.

GLP compliance:

not specified

Type of study:

guinea pig maximisation test

Justification for non-LLNA method:

not specified

Specific details on test material used for the study:

- Name of test material : 3-(Trimethoxysilyl)propyldimethyloctadecylammonium
- Molecular formula : C26H58NO3Si.Cl
- Molecular weight : 496.287g/mol
- Smiles notation:CCCCCCCCCCCCCCCCCCN{+}(C)(C)(.Cl{-})CCC[Si](OC)(OC)OC
- InChl (if other than submission substance):
- Substance type: Organic

Species:

guinea pig

Strain:

Hartley

Sex:

female

Route:

intradermal and epicutaneous

Vehicle:

not specified

Concentration / amount:

not specified

Day(s)/duration:

not specified

Adequacy of induction:

not specified

No.:

#1

Route:

epicutaneous, occlusive

Vehicle:

not specified

Concentration / amount:

not specified

Day(s)/duration:

not specified

Adequacy of challenge:

not specified

No. of animals per dose:

not specified

Details on study design:

not specified

Challenge controls:

not specified

Positive control substance(s):

not specified

Reading:

1st reading

Group:

test chemical

Dose level:

not specified

No. with + reactions:

0

Clinical observations:

Non sensitizing

Remarks on result:

no indication of skin sensitisation

The prediction was based on dataset comprised from the following descriptors: "Skin Sensitisation"
Estimation method: Takes mode value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

(((("a" or "b" or "c" or "d" or "e") and("f" and(not "g")) ) and("h" and(not "i")) ) and("j" and "k") )

Domain logical expression index: "a"

Referential boundary:The target chemical should be classified as Alkoxysilanes AND Cationic (quaternary ammonium) surfactants by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary:The target chemical should be classified as AlkoxySilane AND Ammonium salt AND Silane AND Surfactants - Cationic by Organic Functional groups

Domain logical expression index: "c"

Referential boundary:The target chemical should be classified as AlkoxySilane AND Overlapping groups AND Surfactants - Cationic by Organic Functional groups (nested)

Domain logical expression index: "d"

Referential boundary:The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Nitrogen, single bonds  [N{v+5}] AND Silicon, aromatic or oxygen attach [-Si-] by Organic functional groups (US EPA)

Domain logical expression index: "e"

Referential boundary:The target chemical should be classified as Anion AND Cation AND Quaternary ammonium salt by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "f"

Referential boundary:The target chemical should be classified as No alert found by DNA binding by OASIS v.1.4

Domain logical expression index: "g"

Referential boundary:The target chemical should be classified as Radical OR Radical >> ROS formation after GSH depletion (indirect) OR Radical >> ROS formation after GSH depletion (indirect) >> Haloalcohols OR SN2 OR SN2 >> Alkylation by epoxide metabolically formed after E2 reaction OR SN2 >> Alkylation by epoxide metabolically formed after E2 reaction >> Haloalcohols OR SN2 >> Alkylation, direct acting epoxides and related OR SN2 >> Alkylation, direct acting epoxides and related >> Epoxides and Aziridines by DNA binding by OASIS v.1.4

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 Michael addition OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes OR Michael addition >> Polarised Alkenes-Michael addition OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR SN2 OR SN2 >> SN2 at an sp3 Carbon atom OR SN2 >> SN2 at an sp3 Carbon atom >> Aliphatic halides by DNA binding by OECD

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is >= -2.94

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of log Kow which is <= 8.6

Interpretation of results:

not sensitising

Conclusions:

The tet substance 3-(Trimethoxysilyl)propyldimethyloctadecylammonium is estimated to be not sensitizing in guinea pig by Guinea pig maximisation
test.

Executive summary:

The dermal sensitizing potential for 3-(Trimethoxysilyl)propyldimethyloctadecylammonium is estimated using OECD QSAR toolbox version 3.4.

The test substance is estimated to be not sensitizing in guinea pig by Guinea pig maximisation test.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not sensitising)

Additional information:

Skin sensitization-

Various studies for target (3-(Trimethoxysilyl) propyldimethyloctadecylammonium ,CAS NO;27668-52-6)as well as its read across were summarized as follows:

The dermal sensitizing potential for 3-(Trimethoxysilyl)propyldimethyloctadecylammonium (27668-52-6) is estimated using OECD QSAR toolbox version 3.4.The test substance is estimated to be not sensitizing in guinea pig by Guinea pig maximisation test.

In other study by (DUPONT CHEM CO; 1992) with target (27668-52-6) was observed in human. Skin sensitization test was performed in human by using Human repeated insult patch test (HRIPT) using 2% concentration. The test solution was freshly prepared daily. Based on the above observation Dow Corning 5700 (27668-52-6) was determined to be not sensitizing.

In other study by (DUPONT CHEM CO; 1992) with target (27668-52-6) was observed in human. Skin sensitization test was observed in human by using various sock materials like wool, cotton, nylon, orlon and-spandex. Various sock materials like wool, cotton, nylon, orlon and-spandex treated with test chemical was used in 23 male volunteers for 32 days. After exposure it was observed that there was no skin sensitization was observed. After 32 days exposure to 1-Octadecanaminium, N,N-dimethyl-N-[3-(trimethoxysilyl)propyl]-, chloride did not show any evidence of dermal irritation or sensitization in the human volunteers. Hence, 1-Octadecanaminium, N,N-dimethyl-N-[3-(trimethoxysilyl)propyl]-, chloride can be considered as not sensitizing to human skin.

In other study by (DUPONT CHEM CO; 1992) with target (27668-52-6) was observed in human. Skin sensitization test was observed in human .Skin sensitization test was observed in human by using various sock materials like wool, cotton, nylon, orlon and-spandex treated with test chemical was used in 44 young male volunteers for 90 days. After exposure it was observed that there was no skin sensitization was observed.90 days exposure to 1-Octadecanaminium, N,N-dimethyl-N-[3-(trimethoxysilyl)propyl]-, chloride did not show any evidence of dermal irritation or sensitization in the human volunteers.Hence, 1-Octadecanaminium, N,N-dimethyl-N-[3-(trimethoxysilyl)propyl]-, chloride can be considered as not sensitizing to human skin.

On the basis of available information for the target and applying weight of evidence approach, the test substance can be considered as not sensitising to the skin.

Migrated from Short description of key information:

The dermal sensitizing potential for 3-(Trimethoxysilyl)propyldimethyloctadecylammonium (27668-52-6) is estimated using OECD QSAR toolbox version 3.4.The test substance is estimated to be not sensitizing in guinea pig by Guinea pig maximisation test.

Justification for selection of skin sensitisation endpoint:

Data is from QSAR toolbox 3.4.

Respiratory sensitisation

Endpoint conclusion

Endpoint conclusion:

no study available

Justification for classification or non-classification

The test substance 3-(Trimethoxysilyl) propyldimethyloctadecylammonium was evaluated for its skin sensitizing property in various studies. From various study summaries the test substance3-(Trimethoxysilyl) propyldimethyloctadecylammonium was classified as non sensitizing.