N-benzyl-N-ethylaniline

Endpoint summary

Description of key information

The skin sensitization potential of N-benzyl-N-ethylaniline (CAS No: 92-59-1) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor. The substance N-benzyl-N-ethylaniline (CAS No: 92-59-1) failed to induce skin sanitization effects on guinea pig skin and hence is considered to be not sensitizing to the skin.

 

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:

Data is from OECD QSAR toolbox version 3.3 and QMRF report has been attached.

Qualifier:

according to guideline

Guideline:

other: estimated data

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3

GLP compliance:

not specified

Type of study:

guinea pig maximisation test

Specific details on test material used for the study:

- Name of test material: N-benzyl-N-ethylaniline
- Molecular formula: C15H17N
- Molecular weight: 211.306 g/mol
- Smiles notation: N(c1ccccc1)(Cc1ccccc1)CC
- InChl: 1S/C15H17N/c1-2-16(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3
- Substance type: Organic
- Physical state: Liquid

Species:

guinea pig

Strain:

not specified

Sex:

not specified

Details on test animals and environmental conditions:

No data available

Route:

other: No data available

Route:

other: No data available

No. of animals per dose:

No data available

Details on study design:

No data available

Reading:

1st reading

Group:

test chemical

No. with + reactions:

0

Clinical observations:

no skin sensitizing effects were observed.

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" )  and ("e" and ( not "f") )  )  and ("g" and ( not "h") )  )  and ("i" and "j" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Aromatic amine AND Aryl AND Benzyl by Organic Functional groups

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aromatic amine AND Aryl AND Benzyl AND Overlapping groups by Organic Functional groups (nested)

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aliphatic Nitrogen, one aromatic attach [-N] AND Amino, aliphatic attach [-N<] AND Aromatic Carbon [C] AND Aromatic-N-C-Aromatic  AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Amine AND Aromatic compound AND Tertiary amine AND Tertiary mixed amine by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "e"

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

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> DNA Intercalators with Carboxamide and Aminoalkylamine Side Chain OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitro Azoarenes OR SN1 OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitro Azoarenes by DNA binding by OASIS v.1.4

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS v1.4

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Acylation involving an activated (glucuronidated) ester group OR Acylation >> Acylation involving an activated (glucuronidated) ester group >> Arenecarboxylic Acid Esters OR Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >> Amides OR AN2 OR AN2 >> Michael-type addition to quinoid structures  OR AN2 >> Michael-type addition to quinoid structures  >> N-Substituted Aromatic Amines OR AN2 >> Michael-type addition to quinoid structures  >> Substituted Phenols OR Nucleophilic addition OR Nucleophilic addition >> Addition to carbon-hetero double bonds OR Nucleophilic addition >> Addition to carbon-hetero double bonds >> Ketones OR Schiff base formation OR Schiff base formation >> Schiff base formation with carbonyl compounds OR Schiff base formation >> Schiff base formation with carbonyl compounds >> Aromatic carbonyl compounds by Protein binding by OASIS v1.4

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.73

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is <= 8.44

Interpretation of results:

other: not sensitising

Conclusions:

The skin sensitization potential of N-benzyl-N-ethylaniline (CAS No: 92-59-1) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor. The substance N-benzyl-N-ethylaniline (CAS No: 92-59-1) failed to induce skin sanitization effects on guinea pig skin and hence is considered to be not sensitizing to the skin.

Executive summary:

The skin sensitization potential of N-benzyl-N-ethylaniline (CAS No: 92-59-1) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor. The substance N-benzyl-N-ethylaniline (CAS No: 92-59-1) failed to induce skin sanitization effects on guinea pig skin and hence is considered to be not sensitizing to the skin.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not sensitising)

Additional information:

Skin sensitization:

Various studieshas been investigated for the test chemicalN-benzyl-N-ethylaniline (CAS No: 92-59-1)to observe the potential for skin sensitization to a greater or lesser extent. The studies are based on in vivo experiments in guinea pigs for target chemicalN-benzyl-N-ethylaniline (CAS No: 92-59-1) and its structurally similar read across substances 3–diethylaminophenol (CAS No: 91-68-9)andN,N-diethylaniline (CAS No: 91-66-7).The predicted data using the OECD QSAR toolbox has also been compared with the experimental data and summarized as below;

 

 

The skin sensitization potential of N-benzyl-N-ethylaniline (CAS No: 92-59-1) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor. The substance N-benzyl-N-ethylaniline (CAS No: 92-59-1) failed to induce skin sanitization effects on guinea pig skin and hence is considered to be not sensitizing to the skin.

 

 

The EUROPEAN COMMISSION – European Chemicals Bureau (2000) performed skin sensitization study of structurally similar read across substance 3–diethylaminophenol (CAS No: 91-68-9) in guinea pigs to observed its sensitizing potential. The guinea pigs did not produce any sensitization potential .Thus3–diethylaminophenolwas considered to be not sensitizing to the guinea pigs.

 

 

The above results were further supported by the skin sensitization study carried out by the U.S. Environmental Protection Agency Hazard Characterization Document (2009) in guinea pigs for structurally similar read across substance N,N-diethylaniline (CAS No: 91-66-7).In this study, the test animals were treated dermally with 10% solution of N, N-diethylaniline during induction. After induction, treated animals were dermally exposed to challenge concentration of 1 or 2% solutions of N, N-diethylaniline. Since the chemical did not produce any cutaneous reaction at challenge concentrations, the test chemical N, N-Diethylaniline (CAS No: 91-66-7) was considered as not sensitizing to guinea pigs.

 

Based on the available data for thetargetN-benzyl-N-ethylaniline (CAS No: 92-59-1) and its structurally similar read across substances3–diethylaminophenol (CAS No: 91-68-9)andN,N-diethylaniline (CAS No: 91-66-7),it can be concluded thatchemical N-benzyl-N-ethylaniline (CAS No: 92-59-1)is unable to cause skin sensitization and considered as non skin sensitizer.

Respiratory sensitisation

Endpoint conclusion

Endpoint conclusion:

no study available (further information necessary)

Justification for classification or non-classification

The skin sensitization potential of test substance N-benzyl-N-ethylaniline (CAS No: 92-59-1) and its structurally similar read across substances3–diethylaminophenol (CAS No: 91-68-9)andN,N-diethylaniline (CAS No: 91-66-7) were observed in various studies. From the results obtained from these studies it is concluded that the chemical N-benzyl-N-ethylaniline (CAS No: 92-59-1) is not likely to cause skin sensitization and hence can be classified as non skin sensitizer.