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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Toxicological information

Acute Toxicity: oral

Currently viewing:

Administrative data

Endpoint:
acute toxicity: oral
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
supporting study
Study period:
2018
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: Read across approach with Software tool
Justification for type of information:
REPORTING FORMAT FOR THE CATEGORY APPROACH
[Please provide information for all of the points below addressing endpoint-specific elements that were not already covered by the overall category approach justification made available at the category level. Indicate if further information is included as attachment to the same record, or elsewhere in the dataset (insert links in 'Cross-reference' table)]

1. HYPOTHESIS FOR THE CATEGORY APPROACH (ENDPOINT LEVEL)
The target substances can be characterised and catagorised as Benzoates (OECD HPV Chemical Categories). Data obtained from a category using this characterisation can be used to fill data gaps for the target substance.

2. CATEGORY APPROACH JUSTIFICATION (ENDPOINT LEVEL
Database(s) used:
- ECHA CHEM
Category boundaries (applicability domain):
- Active descriptor(s) range:
- log Kow: from -2.27 to 2.37 target chemical is in domain
- Response range:
- LD50: from 930 to 3.45E+03 mg/kg bdwt
Profilers:
- OECD HPV Chemical Categories (primary
grouping)
target chemical is out of domain
Additional data pruning:
Data inconsistency filter 37 value(s) from 4 chemical(s)

Data source

Reference
Reference Type:
other: QSAR Toolbox report
Title:
QSAR Toolbox prediction for single chemical Prediction of LD50 for Ammonium benzoate
Author:
P. von Grebe
Year:
2018
Report date:
2018

Materials and methods

Test guideline
Qualifier:
no guideline available
Principles of method if other than guideline:
in silico tool for categorisation of chemicals and prediction of endpoints used.
GLP compliance:
no
Test type:
other: in silico tool for categorisation
Limit test:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
Ammonium benzoate
EC Number:
217-468-9
EC Name:
Ammonium benzoate
Cas Number:
1863-63-4
Molecular formula:
C7H6O2.H3N
IUPAC Name:
ammonium benzoate
Test material form:
solid: crystalline
Details on test material:
- State of aggregation: solid
- Particle size distribution: median particle size D50 = 98 µm
- Mass median aerodynamic diameter (MMAD): not determined
- Geometric standard deviation (GSD): not determined
- Shape of particles: not determined
- Surface area of particles: not determined
- Crystal structure: not determined
- Coating: none
- Surface properties: none known
- Density: 1.26
- Moisture content: ca. 1.5 %
- Residual solvent: none known
- Activation: none
- Stabilisation: none
- Other: none
Specific details on test material used for the study:
in silico study, SMILES:
[N+H4].[O-]C(=O)c1cc
ccc1

Test animals

Species:
other: various
Strain:
not specified
Sex:
not specified
Details on test animals or test system and environmental conditions:
Guinea pig, Mouse, Mouse and rat, Rabbit, Rat;

Administration / exposure

Route of administration:
oral: unspecified
Vehicle:
not specified
Details on oral exposure:
not specified
Doses:
not specified
No. of animals per sex per dose:
not specified
Control animals:
not specified
Details on study design:
in silico study, no information on used test data available
Statistics:
not specified

Results and discussion

Effect levels
Sex:
not specified
Dose descriptor:
LD50
Effect level:
>= 2 870 mg/kg bw
Based on:
not specified
95% CL:
> -1 500 - < 7 240
Mortality:
not specified
Clinical signs:
other: not specified
Gross pathology:
not specified
Other findings:
not specified

Applicant's summary and conclusion

Interpretation of results:
study cannot be used for classification
Conclusions:
The predicted LD50 is 2,87E+03 (from -1,5E+03 to 7,24E+03) mg/kg bw.
Executive summary:

A prediction of the endpoint acute toxicity oral route is done using QSAR Toolbox 4.1.

The predicted LD50 is 2,87E+03 (from -1,5E+03 to 7,24E+03) mg/kg bw.