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Diss Factsheets

Toxicological information

Developmental toxicity / teratogenicity

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Administrative data

Endpoint:
developmental toxicity
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: Predicted data
Title:
R: QSAR Toolbox 2.3.0.1132 prediction for LOEL read across evaluation for 14901-07-6
Author:
Sustainability Support Services (Europe) AB
Year:
2012
Bibliographic source:
QSAR toolbox version 2.3

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other:
Principles of method if other than guideline:
Prediction is done using QSAR Toolbox version 2.3
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one
EC Number:
238-969-9
EC Name:
4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one
Cas Number:
14901-07-6
Molecular formula:
C13H20O
IUPAC Name:
4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
Test material form:
other: oily liquid
Details on test material:
-Name of test material (as cited in study report): 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one
- Substance type: Organic
- Physical state: liquid

Test animals

Species:
other: Oryctolagus cuniculus
Strain:
not specified

Administration / exposure

Route of administration:
oral: unspecified
Type of inhalation exposure (if applicable):
not specified
Vehicle:
not specified
Frequency of treatment:
On Gestation Day 6-15
Duration of test:
10 days
Doses / concentrations
Remarks:
Doses / Concentrations:
5, 10 and 25 mg/kg/day
Basis:
no data
No. of animals per sex per dose:
25 female rats
Control animals:
not specified
Details on study design:
Developmental Study in which 25 female rats were dosed with 5, 10 and 25 mg/kg/day of the test material on GD 6-15, 10 days

Results and discussion

Results: maternal animals

Effect levels (maternal animals)

Remarks on result:
not measured/tested

Maternal abnormalities

Abnormalities:
not specified

Results (fetuses)

Effect levels (fetuses)

Dose descriptor:
LOEL
Effect level:
232.159 mg/kg bw/day
Based on:
test mat.
Sex:
not specified
Basis for effect level:
other: fetotoxicity
Remarks on result:
other: not specified

Fetal abnormalities

Abnormalities:
not specified

Overall developmental toxicity

Developmental effects observed:
not specified

Any other information on results incl. tables

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

(("a" and "b" ) and ("c" and "d" ) )

Domain logical expression index: "a"

Similarity boundary:Target: C1(C)(C)C(C=CC(C)=O)=C(C)CCC1
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

Similarity boundary:Target: C1(C)(C)C(C=CC(C)=O)=C(C)CCC1
Threshold=60%,
Dice(Atom pairs)

Domain logical expression index: "c"

Parametric boundary:The target chemical should have a value of log Kow which is >= 3.37

Domain logical expression index: "d"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.84

Applicant's summary and conclusion

Conclusions:
In the prediction of Developmental Toxicity(Fetotoxicity) using QSAR,the low observed effect level (LOEL) for 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one was estimated to be 232.1587 mg/kg bw/day. This value is suggestive of the chemical not exhibiting developmental toxicity/teratogenecity.
Executive summary:

In the prediction of Developmental Toxicity(Fetotoxicity) using QSAR,the low observed effect level (LOEL) for 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one was estimated to be 232.1587 mg/kg bw/day. This value is suggestive of the chemical not exhibiting developmental toxicity/teratogenecity.