Piperazine adipate

Endpoint summary

Key value for chemical safety assessment

Skin irritation / corrosion

Link to relevant study records

Reference

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

Guideline:

other: other guideline:;OECD Guideline 404 (Acute dermal irritation / corrosion)

Principles of method if other than guideline:

QSAR prediction is done using the OECD QSAR Toolbox Version 3.0

GLP compliance:

not specified

Species:

other: Human;Rabbit

Strain:

not specified

Type of coverage:

other: occlusive;Open

Preparation of test site:

not specified

Vehicle:

not specified

Irritation parameter:

overall irritation score

Score:

1.63

Reversibility:

no data

Remarks on result:

other: Slightly irritating

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

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 No alert found by Protein binding by OASIS v1.1

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 >> Acid anhydrides OR Acylation >> Direct acylation involving a leaving group >> N-acylamides OR Acylation >> Ester aminolysis or thiolysis OR Acylation >> Ester aminolysis or thiolysis >> Activated alkyl or aryl esters OR Acylation >> Ring opening acylation OR Acylation >> Ring opening acylation >> Active cyclic agents OR Michael addition OR Michael addition >> a,b-unsaturated carbonyl compounds OR Michael addition >> a,b-unsaturated carbonyl compounds >> a,b-unsatuarted aldehydes 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 Radical OR Radical >> Free radical formation OR Radical >> Free radical formation >> Organic peroxy compounds OR Schiff base formation OR Schiff base formation >> Schiff base formation with carbonyl compounds OR Schiff base formation >> Schiff base formation with carbonyl compounds >> Aldehydes OR SN2 OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Activated alkyl esters OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> alpha-activated haloalkanes OR SN2 >> Ring opening SN2 reaction OR SN2 >> Ring opening SN2 reaction >> Epoxides, Aziridines and Sulfuranes 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 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 by Protein binding by OECD

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as High (Class III) AND Low (Class I) by Toxic hazard classification by Cramer (original)

Domain logical expression index: "g"

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: "h"

Referential boundary: The target chemical should be classified as Aliphatic acids and (Met)acrylic acids OR Alkylalkanol-amines OR Aromatic amines OR Esters including acrylic and methacrylic esters OR Ketones OR Phenols OR Sulfonic acids or their salts by Skin irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.492

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is <= -0.202

Interpretation of results:

slightly irritating

Remarks:

Migrated information 1.63 Criteria used for interpretation of results: EU

Conclusions:

The predicted primary irritation index value of piperazine adipate for human and rabitt species comes to be 1.62. Based on this value it can be concluded that piperazine adipate is slightly irritaing to skin. But since this prediction has not complete information on the score it can be considered to be not classified substnace in absense of complete details.

Executive summary:

The predicted primary irritation index value of piperazine adipate for human and rabitt species comes to be 1.62. Based on this value it can be concluded that piperazine adipate is slightly irritaing to skin. But since this prediction has not complete information on the score it can be considered to be not classified substnace in absense of complete details.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not irritating)

Eye irritation

Link to relevant study records

Reference

Endpoint:

eye 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

Qualifier:

according to guideline

Guideline:

other: Estimated data

Principles of method if other than guideline:

QSAR prediction is done using QSAR Toolbox Version 3.0

GLP compliance:

not specified

Species:

rabbit

Strain:

not specified

Vehicle:

not specified

Irritation parameter:

other: MMAS

Basis:

mean

Score:

20.9

Reversibility:

not specified

Remarks on result:

other: Not irritaing to eyes

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

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

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 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 Schiff base formation OR Schiff base formation >> Schiff base formation with carbonyl compounds OR Schiff base formation >> Schiff base formation with carbonyl compounds >> Aldehydes OR SN2 OR SN2 >> Interchange reaction with sulphur containing compounds OR SN2 >> Interchange reaction with sulphur containing compounds >> Thiols and disulfide compounds OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Activated alkyl esters OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> alpha-haloalkanes OR SN2 >> Ring opening SN2 reaction OR SN2 >> Ring opening SN2 reaction >> Epoxides, Aziridines and Sulfuranes by Protein binding by OASIS v1.1

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as High (Class III) AND Low (Class I) by Toxic hazard classification by Cramer (original)

Domain logical expression index: "e"

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

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Aliphatic monoalcohols by Eye irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "g"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.213

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.74

Interpretation of results:

not classified

Remarks:

Migrated information 20.9 Criteria used for interpretation of results: EU

Conclusions:

Based on the predicted MMAS score on rabbit eyes for piperazine adipate is estimated to be 20.9. Based on this value it can concluded that piperazine adipate is not classified as irritating to eyes as per the criteria of new CLP regulation and also MMAS value is less than 25.

Executive summary:

Based on the predicted MMAS score on rabbit eyes for piperazine adipate is estimated to be 20.9. Based on this value it can concluded that piperazine adipate is not classified as irritating to eyes as per the criteria of new CLP regulation and also MMAS value is less than 25.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not irritating)

Additional information

Justification for selection of skin irritation / corrosion endpoint:

The predicted primary irritation index value of piperazine adipate for human and rabitt species comes to be 1.62. Based on this value it can be concluded that piperazine adipate is slightly irritaing to skin. But since this prediction has not complete information on the score it can be considered to be not classified substnace in absense of complete details.

Justification for selection of eye irritation endpoint:

Based on the predicted MMAS score on rabbit eyes for piperazine adipate is estimated to be 20.9. Based on this value it can concluded that piperazine adipate is not classified as irritating to eyes as per the criteria of new CLP regulation and also MMAS value is less than 25.