6-chlorohexan-2-one

Endpoint summary

Key value for chemical safety assessment

Skin sensitisation

Link to relevant study records

Reference

Endpoint:

skin sensitisation

Remarks:

in vivo

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Data is from QSAR Toolbox version 3.3

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Qualifier:

according to guideline

Guideline:

other: as below

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3

GLP compliance:

no

Type of study:

other: SMWN prediction

Species:

guinea pig

Strain:

Hartley

Sex:

female

Route:

intradermal and epicutaneous

Vehicle:

unchanged (no vehicle)

Concentration / amount:

100%

Route:

epicutaneous, open

Vehicle:

unchanged (no vehicle)

Concentration / amount:

100%

No. of animals per dose:

10

Reading:

1st reading

Group:

test chemical

Clinical observations:

Non sensitizer

Remarks on result:

other: Reading: 1st reading. Group: test group. Clinical observations: Non sensitizer.

The prediction was based on dataset comprised from the following descriptors: "S M W N"
Estimation method: Takes highest mode value from the 6 nearest neighbours
Domain  logical expression:Result: In Domain

((((((("a" or "b" or "c" or "d" or "e" )  and ("f" and ( not "g") )  )  and ("h" and ( not "i") )  )  and ("j" and ( not "k") )  )  and "l" )  and ("m" and ( not "n") )  )  and ("o" and "p" )  )

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 Alkyl halide AND Ketone by Organic Functional groups

Domain logical expression index: "c"

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

Domain logical expression index: "d"

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 Chlorine, aliphatic attach [-Cl] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA)

Domain logical expression index: "e"

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

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.3

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >>  Michael-type addition, quinoid structures OR AN2 >>  Michael-type addition, quinoid structures >> Quinones OR Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> Quinones OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Quinones by DNA binding by OASIS v.1.3

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Not categorized by Repeated dose (HESS)

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Aliphatic nitriles (Hepatotoxicity) Rank B OR Chlorphentermine (Hepatotoxicity) Alert OR Halobenzenes (Hepatotoxicity) Rank A OR Halobenzenes (Renal toxicity) Rank A OR Valproic acid (Hepatotoxicity) Alert by Repeated dose (HESS)

Domain logical expression index: "j"

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

Domain logical expression index: "k"

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: "l"

Referential boundary: The target chemical should be classified as No superfragment by Superfragments ONLY

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Acidic [0,10) AND Basic [0,10) by Ionization at pH = 4

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Acidic [30,40) by Ionization at pH = 4

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.245

Domain logical expression index: "p"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.72

Interpretation of results:

not sensitising

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

The substance 6-chlorohexan-2-one is estimated to be non-sensitising to guinea pig skin.

Executive summary:

Skin sensitisation property of 6-chlorohexan-2-one is predicted using QSAR toolbox version 3.3.

The substance 6-chlorohexan-2-one is estimated to be non-sensitising to guinea pig skin.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not sensitising)

Additional information:

Skin sensitisation:

Skin sensitisation property of 6-chlorohexan-2-one is predicted using QSAR toolbox version 3.3.

The substance 6-chlorohexan-2-one is estimated to be non-sensitising to guinea pig skin.

In other study by (Moreno, O. M., 1988) with similar substance (CAS: 821 -55 -6), skin sensitization for 2-nonanone in 35 human volunteers was observed. No sensitization was reported. Therefore 2-nonanone was found to be non sensitizing.

In another study by (D.W. SHARP,1978) with similar substance(111 -13 -7) sensitization was observed. Modified Draize test was performed to evaluate the skin sensitization potency of Methyl hexyl ketone applied intradermally and topically to guinea pigs both male and female with a concentration of 0.1 ml.Twenty-four hours later the reactions were scored and apparent sensitization reactions confirmed 7 days later by a second challenge with controls included. In the absence of sensitization reactions at first challenge the induction and challenge procedures were repeated, but this time a comfirmatory challenge with controls was included irrespective of any apparent sensitization reactions at the previous challenge.The substance was found to be non-sensitizing to guinea pigs.

On the basis of available information for the target as well as read across substance and applying weight of evidence approach, the test substance can be considered as notsensitising to the skin.

Migrated from Short description of key information:

Skin sensitisation property of 6-chlorohexan-2-one is predicted using QSAR toolbox version 3.3.

The substance 6-chlorohexan-2-one is estimated to be non-sensitising to guinea pig skin.

Justification for selection of skin sensitisation endpoint:

Skin sensitisation property of 6-chlorohexan-2-one is predicted using QSAR toolbox version 3.3.

The substance 6-chlorohexan-2-one is estimated to be non-sensitising to guinea pig skin.

Respiratory sensitisation

Endpoint conclusion

Endpoint conclusion:

no study available

Justification for classification or non-classification

The test substance 6-chlorohexan-2-one can be considered as not sensitising to the skin.