Isopentyl benzoate

Endpoint summary

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.