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Description of key information

Acute oral toxicity:

LD50 was estimated to be 1509 mg/kg bw when Wistar female rats were orally exposed with 4-(Diethylamino)azobenzene.

Key value for chemical safety assessment

Acute toxicity: via oral route

Link to relevant study records
Reference
Endpoint:
acute toxicity: oral
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 predicted using OECD QSAR toolbox version 3.3 and the supporting QMRF report has been attached
Qualifier:
according to guideline
Guideline:
other: as below
Principles of method if other than guideline:
Prediction is done using QSAR Toolbox version 3.3
GLP compliance:
not specified
Test type:
other: No data
Limit test:
no
Specific details on test material used for the study:
- Name of test material: 4-(Diethylamino)azobenzene
- Molecular formula: C16H19N3
- Molecular weight: 253.347 g/mol
- Smiles notation: c1(N(CC)CC)ccc(\N=N\c2ccccc2)cc1
- InChl: 1S/C16H19N3/c1-3-19(4-2)16-12-10-15(11-13-16)18-17-14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3/b18-17+
- Substance type: Organic
- Physical state: Solid
Species:
rat
Strain:
Wistar
Sex:
female
Details on test animals or test system and environmental conditions:
not specified
Route of administration:
oral: gavage
Vehicle:
arachis oil
Details on oral exposure:
not specified
Doses:
1590 mg/kg bw
No. of animals per sex per dose:
3 female
Control animals:
no
Details on study design:
not specified
Statistics:
not specified
Preliminary study:
not specified
Sex:
female
Dose descriptor:
LD50
Effect level:
1 590 mg/kg bw
Based on:
test mat.
Remarks on result:
other: 50 % mortality observed
Mortality:
not specified
Clinical signs:
not specified
Body weight:
not specified
Gross pathology:
not specified
Other findings:
not specified

The prediction was based on dataset comprised from the following descriptors: LD50
Estimation method: Takes average 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 ("h" and ( not "i") )  )  and "j" )  and ("k" and ( not "l") )  )  and ("m" and "n" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Aromatic amine OR Aryl OR Azo by Organic Functional groups ONLY

Domain logical expression index: "b"

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

Domain logical expression index: "c"

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

Domain logical expression index: "d"

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

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Non binder, without OH or NH2 group by Estrogen Receptor Binding

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Non binder, impaired OH or NH2 group OR Non binder, MW>500 OR Non binder, non cyclic structure OR Weak binder, NH2 group by Estrogen Receptor Binding

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Reactive unspecified by Acute aquatic toxicity MOA by OASIS ONLY

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Non-Metals by Groups of elements

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Halogens OR Metalloids by Groups of elements

Domain logical expression index: "j"

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

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Not categorized by US-EPA New Chemical Categories

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Benzotriazoles (Acute toxicity) OR Epoxides OR Esters (Acute toxicity) OR Substituted Triazines (Acute toxicity) OR Substituted Triazines (Chronic toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is >= 3.6

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of log Kow which is <= 7.54

Interpretation of results:
Category 4 based on GHS criteria
Conclusions:
LD50 was estimated to be 1509 mg/kg bw when Wistar female rats were orally exposed with 4-(Diethylamino)azobenzene.
Executive summary:

In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for 4-(Diethylamino)azobenzene. The LD50 was estimated to be 1509 mg/kg bw when Wistar female rats were orally exposed with 4-(Diethylamino)azobenzene.

Endpoint conclusion
Endpoint conclusion:
adverse effect observed
Dose descriptor:
LD50
Value:
1 509 mg/kg bw
Quality of whole database:
Data is klimisch 2 and from OECD QSAR toolbox

Acute toxicity: via inhalation route

Endpoint conclusion
Endpoint conclusion:
no study available

Acute toxicity: via dermal route

Endpoint conclusion
Endpoint conclusion:
no study available

Additional information

Acute oral toxicity:

In different studies, 4-(Diethylamino)azobenzene has been investigated for acute oral toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments and estimated data in rodents, i.e. most commonly in rats for 4-(Diethylamino)azobenzene along with the study available on structurally similar read across substance 4-Aminoazobenzene (CAS no 60-09-3) and 4-(Dimethylamino)azobenzene (CAS no 60-09-3. The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.

In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for 4-(Diethylamino)azobenzene. The LD50 was estimated to be 15090 mg/kg bw when Wistar female rats were orally exposed with 4-(Diethylamino)azobenzene.

In another experimental study conducted by Simmonet al(J NATL CANCER INST, VOL. 62, NO.4, APRIL 1979) on structurally similar read across substance 4-Aminoazobenzene (CAS no 60-09-3), male Swiss-Webster mice were treated with 4-Aminoazobenzene in the concentration of 2-5,500 mg/kg (generally 125 mg/kg) orally. 50 % mortality was observed in treated mice. Therefore, LD50 was considered to be 483 mg/kg/day when male Swiss-Webster mice were treated with 4-Aminoazobenzene orally.  

This is further supported by experimental study conducted by Terayamaet al(Japanese Journal of Cancer, 1963) on structurally similar read across substance 4-(Dimethylamino)azobenzene (CAS no 60-09-3), rat were treated with 4-(Dimethylamino)azobenzene in the concentration of 800 orally. 50 % mortality was observed in treatedrat at 800 mg/kg bw. Therefore, LD50 was considered to be 800 mg/kg/day when rat were treated with 4-(Dimethylamino)azobenzene orally. 

Thus, based on the above studies and predictions on 4-methylphenyl acetate and its read across substances, it can be concluded that LD50 value is less than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, 4-methylphenyl acetate can be classified as category IV of acute oral toxicity.

Justification for classification or non-classification

Based on the above studies and predictions on 4-methylphenyl acetate and its read across substances, it can be concluded that LD50 value is less than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, 4-methylphenyl acetate can be classified as category IV of acute oral toxicity.

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