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Administrative data

Endpoint:
short-term repeated dose toxicity: inhalation
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:
152 mg/kg/day "Human Health Hazards#Repeated Dose Toxicity" for 142-88-1
Author:
Sustainability Support Services (Europe) AB
Year:
2012
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:
QSAR prediction is done using the QSAR toolbox version 3.0
GLP compliance:
not specified

Test material

Constituent 1
Chemical structure
Reference substance name:
Piperazine adipate
EC Number:
205-569-0
EC Name:
Piperazine adipate
Cas Number:
142-88-1
Molecular formula:
C6H10O4.C4H10N2
IUPAC Name:
piperazine adipate
Details on test material:
SMILES:C(=O)(O)CCCCC(=O)O_C1CNCCN1

Test animals

Species:
rat
Strain:
other: Sprague-Dawley;F344;Wistar;CD
Sex:
male/female

Administration / exposure

Route of administration:
inhalation: vapour
Type of inhalation exposure:
not specified
Vehicle:
not specified
Duration of treatment / exposure:
28 days
Frequency of treatment:
6 hours/day and 5 days/week
Doses / concentrations
Remarks:
Doses / Concentrations:
0.00, 3.10, 9.90, 30.00, 98.00
Basis:
nominal conc.

Results and discussion

Effect levels

Dose descriptor:
LOEL
Effect level:
152.49 other: mg/kg/day
Based on:
test mat.
Sex:
male/female
Basis for effect level:
other: Decrease in body weight

Target system / organ toxicity

Critical effects observed:
not specified

Any other information on results incl. tables






The prediction was based on dataset comprised from the following descriptors: "effect LOEL"
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 "e" ) and ("f" and "g" ) )

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 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 Acylation >> Isocyanates and Related Chemicals OR Acylation >> Isocyanates and Related Chemicals >> Isocyanates OR Michael addition OR Michael addition >> Polarised Alkenes OR Michael addition >> Polarised Alkenes >> Polarised alkene - esters 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 >> Thiols OR SN2 >> SN2 reaction at sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> alpha-Halocarbonyls by Protein binding by OECD

Domain logical expression index: "d"

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

Domain logical expression index: "e"

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

Domain logical expression index: "f"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.484

Domain logical expression index: "g"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.81

Applicant's summary and conclusion

Conclusions:
Based on the prediction done for piperazine adipate for repeated dose via inhalation route for subacute value on rat, the estimated lowest observed effect level (LOEL) is 152.49 mg/kg bw/day for body weight decrease effect. Based on this value it can be conclued that piperazine adipate is not toxic via inhalation route for the above mentioned dose.
Executive summary:

Based on the prediction done for piperazine adipate for repeated dose via inhalation route for subacute value on rat, the estimated lowest observed effect level (LOEL) is 152.49 mg/kg bw/day for body weight decrease effect. Based on this value it can be conclued that piperazine adipate is not toxic via inhalation route for the above mentioned dose.