3a,4,5,6,7,7a-hexahydro-4,7-methanoinden-6-yl acetate

Repeated dose toxicity: oral

Administrative data

Endpoint:

chronic toxicity: oral

Type of information:

migrated information: read-across based on grouping of substances (category approach)

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Data source

Reference

Reference Type:

other: Predicted data

Title:

R: QSAR Toolbox 2.3.0.1132 prediction for "Effect LOEL" read across evaluation for 5413-60-5

Author:

Sustainability Support Services

Year:

2012

Bibliographic source:

QSAR toolbox Version 2.3 (http://www.oecd.org/)

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other:

Principles of method if other than guideline:

Data is from QSAR database

GLP compliance:

not specified

Test material

Test material information

Constituent 1

Reference substance name:

3a,4,5,6,7,7a-hexahydro-4,7-methanoinden-6-yl acetate

EC Number:

226-501-6

EC Name:

3a,4,5,6,7,7a-hexahydro-4,7-methanoinden-6-yl acetate

Cas Number:

5413-60-5

Molecular formula:

C12H16O2

IUPAC Name:

3a,4,5,6,7,7a-hexahydro-4,7-methanoinden-6-yl acetate

Test material form:

gas under pressure: refrigerated liquefied gas

Details on test material:

- Name of test material (as cited in study report): 3a,4,5,6,7,7a-hexahydro-4,7-methanoinden-6-yl acetate
- Substance type: Organic
- Physical state: Liquid
- Smiles: C(C)(=O)OC1C2C3C(C=CC3)C(C2)C1

Test animals

Species:

rat

Strain:

other: F344/N;Crl:CD(SD)BR;Fischer;Sprague-Dawley;F344;Crj:CD(SD);Wistar;COBS/CD

Sex:

male/female

Administration / exposure

Route of administration:

oral: gavage

Vehicle:

not specified

Analytical verification of doses or concentrations:

not specified

Duration of treatment / exposure:

98 days

Doses / concentrations

Remarks:

Doses / Concentrations:
0.00, 10.00, 30.00, 100.00, 300.00, 1000.00
Basis:
no data

Control animals:

not specified

Results and discussion

Effect levels

Dose descriptor:

LOEL

Effect level:

710.363 other: mg/kg

Based on:

test mat.

Sex:

male/female

Target system / organ toxicity

Critical effects observed:

not specified

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: "effect LOEL"
Estimation method: Taking average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain

(("a" and ("b" and ( not "c") ) ) and ("d" and "e" ) )

Domain logical expression index: "a"

Similarity boundary:Target: C(C)(=O)OC1C2C3C(C=CC3)C(C2)C1
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 16 - Oxygen O by Chemical elements

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Group 1 - Alkali Earth Li,Na,K,Rb,Cs,Fr OR Group 15 - Nitrogen N OR Group 15 - Phosphorus P OR Group 16 - Sulfur S OR Group 17 - Halogens Br OR Group 17 - Halogens Cl OR Group 17 - Halogens F,Cl,Br,I,At by Chemical elements

Domain logical expression index: "d"

Parametric boundary:The target chemical should have a value of log Kow which is >= 2.61

Domain logical expression index: "e"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.03

Applicant's summary and conclusion

Conclusions:

The LOEL value observed was 710.3632 mg/kg in male/female rat by oral exposure in a chronic study conducted with 3a,4,5,6,7,7a-hexahydro-4,7-methanoinden-6-yl acetate.

Executive summary:

The LOEL value observed was 710.3632 mg/kg in male/female rat by oral exposure in a chronic study conducted with 3a,4,5,6,7,7a-hexahydro-4,7-methanoinden-6-yl acetate. The LOEL value was obtained using the QSAR estimation model for 98 days on the species rat. The study was observed both on male and female rat species.