3'-chloropropiophenone

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation: in vivo (non-LLNA)

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]: Negative "Human Health Hazards#Sensitisation" 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:

other: Estimated data

Principles of method if other than guideline:

Prediction is done using QSAR toolbox version 3.0

GLP compliance:

not specified

Type of study:

guinea pig maximisation test

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

In vivo test system

Test animals

Species:

guinea pig

Strain:

not specified

Sex:

not specified

Study design: in vivo (non-LLNA)

Induction

Route:

other: no data

Results and discussion

In vivo (non-LLNA)

Results

Reading:

1st reading

Group:

test chemical

Clinical observations:

netgative skin sensitization

Remarks on result:

other: Reading: 1st reading. Group: test group. Clinical observations: netgative skin sensitization.

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: EC3
Estimation method: Takes highest mode 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" and ( not "i") ) ) and ("j" and "k" ) )

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 >> beta-Halo ethers OR SN2 >> SN2 reaction at sp3 carbon atom >> Sulfonates 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"

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

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 16 - Oxygen O AND Group 17 - Halogens Cl AND Group 17 - Halogens F,Cl,Br,I,At by Chemical elements

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Group 17 - Halogens F by Chemical elements

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.48

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.4

Applicant's summary and conclusion

Interpretation of results:

not sensitising

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

The Guinea pig maximisation test score of 3'-chloropropiophenone on guinea pig is estimated to show negative result on skin sensitization using QSAR toolbox version 3.0. Also the substance 3'-chloropropiophenone has neutral pH. Thus based on this value it can be considered that 3'-chloropropiophenone is considered to be not sensitizing to skin as per criteria of new CLP regulation.

Executive summary:

The Guinea pig maximisation test score of 3'-chloropropiophenone on guinea pig is estimated to show negative result on skin sensitization using QSAR toolbox version 3.0. Also the substance 3'-chloropropiophenone has neutral pH. Thus based on this value it can be considered that 3'-chloropropiophenone is considered to be not sensitizing to skin as per criteria of new CLP regulation.