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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Repeated dose toxicity: dermal

Currently viewing:

Administrative data

Endpoint:
short-term repeated dose toxicity: dermal
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Data is from QSAR Toolbox version 3.3
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: Predicted data
Title:
[R]: 1.23E3 mg/kg bw/day; Estimation for NOAEL for CAS 10461-98-0
Author:
Sustainability Support Services (Europe) AB
Year:
2016
Bibliographic source:
SSS QSAR Prediction Team

Materials and methods

Test guideline
Qualifier:
equivalent or similar to guideline
Guideline:
OECD Guideline 410 (Repeated Dose Dermal Toxicity: 21/28-Day Study)
Principles of method if other than guideline:
Method: other: API procedure
GLP compliance:
not specified
Limit test:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
-
EC Number:
423-740-1
EC Name:
-
Cas Number:
10461-98-0
Molecular formula:
C14H15N
IUPAC Name:
2-cyclohexylidene-2-phenylacetonitrile
Test material form:
other: Liquid
Details on test material:
- Name of test material (as cited in study report): 2-cyclohexylidene-2-phenylacetonitrile- Molecular formula (if other than submission substance): C14-H15-N- Molecular weight (if other than submission substance): 197.279- Smiles notation (if other than submission substance): C1CCC\C(C1)=C(\c1ccccc1)C#N- InChl (if other than submission substance): 1S/C14H15N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-10H2- Substance type: Organic- Physical state: Liquid

Test animals

Species:
rabbit
Strain:
New Zealand White
Sex:
male/female

Administration / exposure

Type of coverage:
occlusive
Vehicle:
not specified
Analytical verification of doses or concentrations:
not specified
Duration of treatment / exposure:
28 days
Frequency of treatment:
3 times per week
Doses / concentrations
Remarks:
Doses / Concentrations:200, 1000 and 2000 mg/kg/dayBasis:no data
No. of animals per sex per dose:
no data
Control animals:
yes

Results and discussion

Results of examinations

Clinical signs:
no effects observed
Dermal irritation:
not specified
Mortality:
no mortality observed
Body weight and weight changes:
no effects observed
Food consumption and compound intake (if feeding study):
not specified
Food efficiency:
not specified
Water consumption and compound intake (if drinking water study):
not specified
Ophthalmological findings:
not specified
Haematological findings:
not specified
Clinical biochemistry findings:
not specified
Urinalysis findings:
not specified
Behaviour (functional findings):
not specified
Organ weight findings including organ / body weight ratios:
no effects observed
Gross pathological findings:
not specified
Histopathological findings: non-neoplastic:
not specified
Histopathological findings: neoplastic:
not specified

Effect levels

Dose descriptor:
NOAEL
Effect level:
1 234.375 mg/kg bw/day
Based on:
test mat.
Sex:
male/female
Basis for effect level:
other: clinical chemistry and Organ weights and organ/body weight

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: NOAEL
Estimation method: Takes average value from the 7 nearest neighbours
Domain  logical expression:Result: In Domain

(((("a" or "b" or "c" or "d" )  and "e" )  and "f" )  and ("g" and "h" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Alkene AND Allyl AND Cycloalkane AND Nitrile by Organic Functional groups

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Allyl AND Cycloalkane AND Nitrile AND Overlapping groups by Organic Functional groups (nested)

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Acetylenic Carbon [#C] AND Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Olefinic carbon [=CH- or =C<] AND Tertiary Carbon by Organic functional groups (US EPA)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as No functional group found by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Moderate by Bioaccumulation - metabolism half-lives ONLY

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Not bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "g"

Parametric boundary:The target chemical should have a value of log Kow which is >= 5.11

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is <= 6.73

Applicant's summary and conclusion

Conclusions:
Based on the QSAR Toolbox version 3.3 prediction the No Observed Adverse Effect Level of test substance 2-cyclohexylidene-2-phenylacetonitrile by dermal exposure was estimated to be 1234.375 mg/kg bw/day based on the clinical chemistry and Organ weights and organ/body weight effects.
Executive summary:

Based on the QSAR Toolbox version 3.3 prediction the No Observed Adverse Effect Level of test substance 2-cyclohexylidene-2-phenylacetonitrile by dermal exposure was estimated to be 1234.375 mg/kg bw/day based on the clinical chemistry and Organ weights and organ/body weight effects.