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Repeated dose toxicity: inhalation

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Administrative data

Endpoint:
short-term repeated dose toxicity: inhalation
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
Justification for type of information:
Data is predicted by OECD QSAR Toolbox version 3.3. The supporting QMRF report has been attached.

Data source

Reference
Reference Type:
other: Predicted data
Title:
Estimation for study NOEL for CAS 111-13-7
Author:
Sustainability Support Services (Europe) AB
Year:
2018
Bibliographic source:
OECD QSAR Toolbox version 3.3

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: as mentioned below
Principles of method if other than guideline:
The data is predicted using the OECD QSAR toolbox version 3.3 with log Kow as the primary descriptor.
GLP compliance:
not specified

Test material

Constituent 1
Chemical structure
Reference substance name:
Octan-2-one
EC Number:
203-837-1
EC Name:
Octan-2-one
Cas Number:
111-13-7
Molecular formula:
C8H16O
IUPAC Name:
octan-2-one
Constituent 2
Reference substance name:
2-Octanone
IUPAC Name:
2-Octanone
Details on test material:
- Name of test material: Octan-2-one
- Molecular formula: C8H16O
- Molecular weight: 128.21 g/mol
- Substance type: Organic
- Physical state: Liquid
Specific details on test material used for the study:
- Name of test material: 2-octanone
- Molecular formula: C8H16O
- Molecular weight: 128.2134 g/mol
- Smiles notation: C(CC(=O)C)CCCC
- Substance type: Organic
- Physical state: Liquid

Test animals

Species:
rat
Strain:
not specified
Sex:
not specified
Details on test animals or test system and environmental conditions:
not specified

Administration / exposure

Route of administration:
inhalation
Type of inhalation exposure:
not specified
Vehicle:
not specified
Remarks on MMAD:
not specified
Details on inhalation exposure:
not specified
Details on analytical verification of doses or concentrations:
not specified
Frequency of treatment:
not specified
No. of animals per sex per dose:
not specified
Control animals:
not specified

Results and discussion

Results of examinations

Clinical signs:
not specified
Mortality:
not specified
Body weight and weight changes:
not specified
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
Immunological findings:
not specified
Organ weight findings including organ / body weight ratios:
not specified
Gross pathological findings:
not specified
Neuropathological findings:
not specified
Histopathological findings: non-neoplastic:
not specified
Histopathological findings: neoplastic:
not specified
Other effects:
not specified

Effect levels

Key result
Dose descriptor:
NOEC
Effect level:
3 154 300 mg/m³ air
Based on:
test mat.
Sex:
not specified
Basis for effect level:
other: no significant effects observed upto mentioned dose level

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: "study NOEL"
Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

(((("a" or "b" or "c" or "d" )  and ("e" and ( not "f") )  )  and "g" )  and ("h" and "i" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Carbonyl compound AND Ketone by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Carbonyl, aliphatic attach [-C(=O)-] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA)

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Ketone by Organic Functional groups (nested)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Ketone by Organic Functional groups

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Non-Metals by Groups of elements

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Halogens by Groups of elements

Domain logical expression index: "g"

Similarity boundary:Target: CCCCCCC(C)=O
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.518

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.62

Applicant's summary and conclusion

Conclusions:
The No Observed Adverse effect concentration (NOAEC) for 2-Octanone in rats is estimated to be 3154300 mg/m3 after repeated exposure via inhalation route.
Executive summary:

Repeated dose oral toxicity was evaluated for 2-Octanone using SSS QSAR prediction database. The study assumed the use of rats in a subacute study. Since no significant changes were noted, the No observed adverse effect concentration (NOAEC) for 2-Octanone in rats is estimated to be 3154300 mg/m3 after repeated exposure via inhalation route.