3'-chloropropiophenone

Acute Toxicity: oral

Administrative data

Endpoint:

acute toxicity: oral

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: Prediction report

Title:

[R]: 3.67E3 mg/kg bw "Human Health Hazards#Acute Toxicity" for 34841-35-5

Author:

Sustainability Support Services (Europe) AB

Year:

2013

Bibliographic source:

QSAR Toolbox version 3.0

Materials and methods

Test guideline

Qualifier:

equivalent or similar to guideline

Guideline:

other: EU Method B.1 (Acute Toxicity (Oral))

Principles of method if other than guideline:

Prediction is done using QSAR toolbox version 3.0

GLP compliance:

not specified

Test type:

acute toxic class method

Test material

Test material information

Constituent 1

Reference substance name:

3'-chloropropiophenone

EC Number:

252-242-3

EC Name:

3'-chloropropiophenone

Cas Number:

34841-35-5

Molecular formula:

C9H9ClO

IUPAC Name:

1-(3-chlorophenyl)propan-1-one

Details on test material:

SMILES:C(=O)(c1cc(Cl)ccc1)CC

Test animals

Species:

mouse

Strain:

B6C3F1

Sex:

male/female

Administration / exposure

Route of administration:

oral: gavage

Vehicle:

not specified

Results and discussion

Effect levels

Sex:

male/female

Dose descriptor:

LD50

Effect level:

3 674.6 mg/kg bw

Based on:

test mat.

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: LD50
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Neutral Organics by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS v1.1

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Michael addition OR Michael addition >> Michael addition on conjugated systems with electron withdrawing group OR Michael addition >> Michael addition on conjugated systems with electron withdrawing group >> alpha,beta-carbonyl compounds with polarized double bonds OR Nucleophilic addition OR Nucleophilic addition >> Addition to Carbon-hetero double/triple bond OR Nucleophilic addition >> Addition to Carbon-hetero double/triple bond >> Ketones OR SN2 OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> alpha-haloalkanes OR SNAr OR SNAr >> Nucleophilic aromatic substitution on activated halogens OR SNAr >> Nucleophilic aromatic substitution on activated halogens >> Activated haloarenes by Protein binding by OASIS v1.1

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as High (Class III) by Toxic hazard classification by Cramer (with extensions)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis

Domain logical expression index: "f"

Similarity boundary:Target: C(=O)(c1cc(Cl)ccc1)CC
Threshold=50%,
Dice(Atom centered fragments)

Domain logical expression index: "g"

Parametric boundary:The target chemical should have a value of log Kow which is >= 2.18

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.48

Applicant's summary and conclusion

Interpretation of results:

not classified

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

The lethal dose (LD50) value for 3'-chloropropiophenone on mouse is estimated to be 3674.6 mg/Kg bw using the QSAR toolbox version 3.0. based on this value it can be comcluded that 3'-chloropropiophenone is considered to be not toxic via oral route as per the criteria of new CLP regulation.

Executive summary:

The lethal dose (LD50) value for 3'-chloropropiophenone on mouse is estimated to be 3674.6 mg/Kg bw using the QSAR toolbox version 3.0. based on this value it can be comcluded that 3'-chloropropiophenone is considered to be not toxic via oral route as per the criteria of new CLP regulation.