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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Administrative data

Description of key information

Acute oral toxicity:

LD50 was considered to be 6300 mg/kg bw when rats were treated with 3-methylbutyl benzoate orally.

Acute dermal toxicity:

LD50 was considered to be > 5000 mg/kg bw when rabbits were treated with 3-methylbutyl benzoate dermally.

Key value for chemical safety assessment

Acute toxicity: via oral route

Link to relevant study records
Reference
Endpoint:
acute toxicity: oral
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Justification for type of information:
Data is from peer reviewed journal
Qualifier:
according to guideline
Guideline:
other: as below
Principles of method if other than guideline:
Acute oral toxicity study of 3-methylbutyl benzoate orally.
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 (as cited in study report): Isoamyl benzoate (3-methylbutyl benzoate)
- Molecular formula: C12H16O2
- Molecular weight: 192.256 g/mole
- Substance type: Organic
- Physical state: Liquid
Species:
rat
Strain:
not specified
Sex:
not specified
Details on test animals or test system and environmental conditions:
No data available
Route of administration:
oral: unspecified
Vehicle:
not specified
Details on oral exposure:
No data available
Doses:
6330 mg/kg bw
No. of animals per sex per dose:
No data available
Control animals:
not specified
Details on study design:
No data available
Statistics:
No data available
Preliminary study:
No data available
Sex:
not specified
Dose descriptor:
LD50
Effect level:
6 330 mg/kg bw
Based on:
test mat.
Remarks on result:
other: 50 % mortality observed
Mortality:
50 % mortality was observed in treated rats at 6330 mg/kg bw
Clinical signs:
No data available
Body weight:
No data available
Gross pathology:
No data available
Other findings:
No data available
Interpretation of results:
Category 5 based on GHS criteria
Conclusions:
LD50 was considered to be 6330 mg/kg bw when rats were treated with 3-methylbutyl benzoate orally.
Executive summary:

In a acute oral toxicity study, rat were treated with 3-methylbutyl benzoate in the concentration of 6330 mg/kg bw. 50 % mortality was observed in treated rats at 6330 mg/kg bw. Therefore, LD50 was considered to be 6330 mg/kg bw when rats were treated with 3-methylbutyl benzoate orally.

Endpoint conclusion
Endpoint conclusion:
no adverse effect observed
Dose descriptor:
LD50
Value:
6 300 mg/kg bw
Quality of whole database:
Data is Klimiach 2 and from peer-reviewed journal

Acute toxicity: via inhalation route

Endpoint conclusion
Endpoint conclusion:
no study available

Acute toxicity: via dermal route

Link to relevant study records
Reference
Endpoint:
acute toxicity: dermal
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Justification for type of information:
Data is from peer- reviewed journal
Qualifier:
according to guideline
Guideline:
other: as below
Principles of method if other than guideline:
Acute dermal toxicity study of 3-methylbutyl benzoate in rabbits
GLP compliance:
not specified
Test type:
other: No data
Limit test:
yes
Specific details on test material used for the study:
- Name of test material (as cited in study report): 3-methylbutyl benzoate
- Molecular formula (if other than submission substance): C12H16O2
- Molecular weight (if other than submission substance): 192.256 g/mol
- Substance type: Organic
Species:
rabbit
Strain:
not specified
Sex:
not specified
Details on test animals or test system and environmental conditions:
not specified
Type of coverage:
other: Dermal
Vehicle:
not specified
Details on dermal exposure:
not specified
Duration of exposure:
not specified
Doses:
5000 mg/kg bw
No. of animals per sex per dose:
not specified
Control animals:
not specified
Details on study design:
not specified
Statistics:
not specified
Preliminary study:
not specified
Sex:
not specified
Dose descriptor:
LD50
Effect level:
> 5 000 mg/kg bw
Based on:
test mat.
Remarks on result:
other: No 50 % mortality observed
Mortality:
No 50 % mortality observed in treated rabbits at 5000 mg/kg bw
Clinical signs:
not specified
Body weight:
not specified
Gross pathology:
not specified
Other findings:
not specified
Interpretation of results:
Category 5 based on GHS criteria
Conclusions:
LD50 was considered to be > 5000 mg/kg bw when rabbits were treated with 3-methylbutyl benzoate dermally.
Executive summary:

In a acute dermal toxicity study, rabbits were treated with 3-methylbutyl benzoate in the concentration of 5000 mg/kg bw. No 50 % mortality was observed in treated rabbits at 5000 mg/kg bw. Therefore, LD50 was considered to be > 5000 mg/kg bw when rabbits were treated with 3-methylbutyl benzoate dermally.

Endpoint conclusion
Endpoint conclusion:
no adverse effect observed
Dose descriptor:
LD50
Value:
5 000 mg/kg bw
Quality of whole database:
Data is Klimiach 2 and from peer-reviewed journal

Additional information

Acute oral toxicity:

In different studies, 3-methylbutyl benzoate 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 mice and rats for 3-methylbutyl benzoate along with the study available on structurally similar read across substance Ethyl benzoate (CAS:93-89-0). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.

In a study summarized by Weiret al(A Collection of Monographs Originally Appearing in Food and Cosmetics Toxicology, 1979, Pages 78), rat were treated with 3-methylbutyl benzoate in the concentration of 6330 mg/kg bw. 50 % mortality was observed in treated rats at 6330 mg/kg bw. Therefore, LD50 was considered to be 6300 mg/kg bw when rats were treated with 3-methylbutyl benzoate orally.

In a experimental study conducted by Weiret al(A Collection of Monographs Originally Appearing in Food and Cosmetics Toxicology, 1979, Pages 78), rat were treated with 3-methylbutyl benzoate in the concentration of 6330 mg/kg bw. 50 % mortality was observed in treated rats at 6330 mg/kg bw. Therefore, LD50 was considered to be 6330 mg/kg bw when rats were treated with 3-methylbutyl benzoate orally.

In another experimental study given by Gryet al(WHO FOOD ADDITIVES SERIES: 48 (JECFA), 2001), rat were treated with 3-methylbutyl benzoate in the concentration of 6300 mg/kg bw. 50 % mortality was observed in treated rats at 6300 mg/kg bw. Therefore, LD50 was considered to be 6300 mg/kg bw when rats were treated with 3-methylbutyl benzoate orally.

Also it is further supported prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for 3-methylbutyl benzoate. The LD50 was estimated to be 2730 mg/kg bw when Sprague-Dawley female rats were orally exposed with 3-methylbutyl benzoate.

Also it is further supported by another prediction done by Danish QSAR database (2017). LD50 was estimated to be 3900 mg/kg bw when mice were treated with 3-methylbutyl benzoate orally.

Further supported by experimental study conducted by Baret al(A Collection of Monographs Originally Appearing in Food and Cosmetics Toxicology, 1979, Pages 352), rats were treated with Ethyl benzoate in the concentration of 6480 mg/kg orally. 50 % mortality was observed in treated rats at 6480 mg/kg. Therefore, LD50 was considered to be 6480 mg/kg bw when rat were treated with Ethyl benzoate orally.

Thus, based on the above studies and predictions on 3-methylbutyl benzoate and its read across substances and by applying weight of evidence, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, 3-methylbutyl benzoate can be “Not classified” as acute oral toxicity.

Acute dermal toxicity:

In different studies, 3-methylbutyl benzoate has been investigated for acute dermal 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 rabbits for 3-methylbutyl benzoate. The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.

In a study summarized by Weiret al(A Collection of Monographs Originally Appearing in Food and Cosmetics Toxicology, 1979, Pages 78), rabbits were treated with 3-methylbutyl benzoate in the concentration of 5000 mg/kg bw. No 50 % mortality was observed in treated rabbits at 5000 mg/kg bw. Therefore, LD50 was considered to be > 5000 mg/kg bw when rabbits were treated with 3-methylbutyl benzoate dermally.

Also it is further supported prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute dermal toxicity was estimated for 3-methylbutyl benzoate. The LD50 was estimated to be 2555 mg/kg bw when New Zealand White male and female rabbits were occlusive exposed with 3-methylbutyl benzoate.

Thus, based on the above studies and predictions on 3-methylbutyl benzoate and by applying weight of evidence, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, 3-methylbutyl benzoate can be “Not classified” as acute dermal toxicity.

Justification for classification or non-classification

Based on the above studies and predictions on 3-methylbutyl benzoate and its read across substances and by applying weight of evidence, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, 3-methylbutyl benzoate can be “Not classified” as acute oral and dermal toxicity.