Octan-2-one

Repeated dose toxicity: inhalation

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

Test material information

Constituent 1

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.