Piperazine adipate

Endpoint summary

Key value for chemical safety assessment

Skin sensitisation

Link to relevant study records

Reference

Endpoint:

skin sensitisation: in vivo (LLNA)

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

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:

mouse local lymph node assay (LLNA)

Species:

rabbit

Strain:

not specified

Sex:

not specified

Route:

other: no data

Vehicle:

no data

Route:

other: no data

Vehicle:

no data

No. of animals per dose:

3

Vehicle:

not specified

No. of animals per dose:

3

Parameter:

other: Migrated information from in vivo LLNA study

Remarks on result:

other: Reading: 1st reading. Group: test group. Clinical observations: Not sensitizing.

Parameter:

SI

Remarks on result:

other: no data

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 ( not "h") ) ) and ("i" and ( not "j") ) ) and ("k" and "l" ) )

Domain logical expression index: "a"

Similarity boundary:Target: C(=O)(O)CCCCC(=O)O_C1CNCCN1
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

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: "c"

Referential boundary: The target chemical should be classified as Acid anhydrides OR Acyl halides OR Aldehydes OR Aliphatic acids and (Met)acrylic acids OR Aromatic amines OR Esters including acrylic and methacrylic esters OR Esters of organic sulfonic or sulfuric esters OR Ethylenglycolethers OR Ketones OR Lactones OR Ortho and para-quinones OR Phenols OR Substituted benzoic acid halogenides OR Sulfonic acids or their salts by Skin irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OECD

Domain logical expression index: "e"

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 Acylation >> Direct Acylation Involving a Leaving group >> Azlactone OR Acylation >> Isocyanates and Related Chemicals OR Acylation >> Isocyanates and Related Chemicals >> Thiocyanates-Acylation OR Michael addition OR Michael addition >> Polarised Alkenes OR Michael addition >> Polarised Alkenes >> Polarised alkene - esters OR Michael addition >> Polarised Alkenes >> Polarised alkene - pyridines OR Michael addition >> Polarised Alkynes OR Michael addition >> Polarised Alkynes >> Polarised alkyne - ester OR SN2 OR SN2 >> Epoxides and Related Chemicals OR SN2 >> Epoxides and Related Chemicals >> Epoxides OR SN2 >> SN2 reaction at a sulphur atom OR SN2 >> SN2 reaction at a sulphur atom >> Thiocyanates-SN2 OR SN2 >> SN2 reaction at a sulphur atom >> Thiols 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 >> Allyl acetates and related chemicals 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: "f"

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

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Non-Metals by Groups of elements

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Alkali Earth OR Halogens by Groups of elements

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as No Data by Ultimate biodeg

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as > 100 days OR 1 to 10 days by Ultimate biodeg

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of log Kow which is >= -1.23

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.45

Interpretation of results:

not sensitising

Remarks:

Migrated information Negative Criteria used for interpretation of results: EU

Conclusions:

Based on the results predicted for the LLNA test on rabbit, it was estimated that piperazine adipate does not show any sensitizing effect on skin. Based on this value it can be conclued that piperazine adipate is not sensitizing to skin.

Executive summary:

Based on the results predicted for the LLNA test on rabbit, it was estimated that piperazine adipate does not show any sensitizing effect on skin. Based on this value it can be conclued that piperazine adipate is not sensitizing to skin.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not sensitising)

Additional information:

Justification for selection of skin sensitisation endpoint:

Based on weight of evidence the results obtained from prediction report as well as from DEPA, it was estimated that piperazine adipate does not show any sensitizing effect on skin. Based on this value it can be conclued that piperazine adipate is not sensitizing to skin.