3'-chloropropiophenone

Skin irritation / corrosion

Administrative data

Endpoint:

skin irritation: in vivo

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]: 1.84 "Human Health Hazards#Irritation / Corrosion" 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:

according to guideline

Guideline:

OECD Guideline 404 (Acute Dermal Irritation / Corrosion)

Principles of method if other than guideline:

Prediction is done using QSAR toolbox Version 3.0

GLP compliance:

not specified

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

Test animals

Species:

rabbit

Strain:

not specified

Test system

Type of coverage:

occlusive

Preparation of test site:

not specified

Vehicle:

not specified

Results and discussion

In vivo

Results

Irritation parameter:

primary dermal irritation index (PDII)

Basis:

mean

Max. score:

1.84

Reversibility:

no data

Remarks on result:

other: Slightly irritating

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: "Primary Irritation Index"
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(not "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 OECD

Domain logical expression index: "c"

Referential boundary:The target chemical should be classified as Acylation OR Acylation >> Direct Acylation Involving a Leaving group OR Acylation >> Direct Acylation Involving a Leaving group >> Acetates OR Schiff Base Formers OR Schiff Base Formers >> Direct Acting Schiff Base Formers OR Schiff Base Formers >> Direct Acting Schiff Base Formers >> 1-3-Dicarbonyls OR SN2 OR SN2 >> SN2 reaction at sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Alkyl halides OR SN2 >> SN2 reaction at sp3 carbon atom >> alpha-Halobenzyls (and related cyano, sulfate and sulphonate subs. chem.) OR SNAr OR SNAr >> Nucleophilic aromatic substitution OR SNAr >> Nucleophilic aromatic substitution >> Activated halo-benzenes by Protein binding by OECD

Domain logical expression index: "d"

Referential boundary:The target chemical should be classified as Ketones by Skin irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "e"

Referential boundary:The target chemical should be classified as Inclusion rules not met by Skin irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "f"

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

Domain logical expression index: "g"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.238

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.12

Applicant's summary and conclusion

Interpretation of results:

not irritating

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

The primary irritation index of 3'-chloropropiophenone on rabbit is estimated to be 1.84 using QSAR toolbox version 3.0. based on this value it can be considered that 3'-chloropropiophenone is slightly irritating. But for the purpose of classification 3'-chloropropiophenone is considered to be not classified in absense of complete study report.

Executive summary:

The primary irritation index of 3'-chloropropiophenone on rabbit is estimated to be 1.84 using QSAR toolbox version 3.0. based on this value it can be considered that 3'-chloropropiophenone is slightly irritating. But for the purpose of classification 3'-chloropropiophenone is considered to be not classified in absense of complete study report.