Bis(pentane-2,4-dionato-O,O')bis(propan-2-olato)titanium

Endpoint summary

Key value for chemical safety assessment

Repeated dose toxicity: via oral route - systemic effects

Link to relevant study records

Reference

Endpoint:

short-term repeated dose toxicity: oral

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:

Principles of method if other than guideline:

Data is predicted by QSAR toolbox version 2.3

GLP compliance:

not specified

Species:

rat

Strain:

Sprague-Dawley

Sex:

male

Route of administration:

oral: gavage

Vehicle:

not specified

Analytical verification of doses or concentrations:

not specified

Duration of treatment / exposure:

28 days

Remarks:

Doses / Concentrations:
100 to 1500 mg/kg/day
Basis:
no data

Body weight and weight changes:

effects observed, treatment-related

Dose descriptor:

NOEL

Effect level:

1 208.092 other: mg/kg/day

Based on:

test mat.

Sex:

male

Basis for effect level:

other: General signs-no effect;change in body weight,no other adverse effect observed

Critical effects observed:

not specified

The prediction was based on dataset comprised from the following descriptors: NOEL,LOEL
Estimation method: Taking average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Alcohol AND Alkene AND Allyl AND Enol AND Ketone AND Methyl by Organic functional groups

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Alcohol AND Allyl AND Enol AND Ketone by Organic functional groups (nested)

Domain logical expression index: "c"

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

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Anion by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "e"

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

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Acetates OR Activated halo-benzenes OR Allyl acetates and related chemicals OR alpha-Lactams OR MA: Direct Acylation Involving a Leaving group OR MA: Polarised Alkenes OR MA: Ring Opening Acylation OR MA: SN2 reaction at sp3 carbon atom OR MA: SNAr OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: SN2 OR Mechanistic Domain: SNAr OR Polarised alkene - esters by Protein binding by OECD

Domain logical expression index: "g"

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

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of logP Multicase which is >= -1.79

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of logP Multicase which is <= 0.961

Conclusions:

Repeated dose toxicity NOEL(NO observed effect leve) of bis(pentane-2,4-dionato-O,O')bis(propan-2-olato)titanium in rat (Sprague-Dawley) by the oral route was estimated at a dose concentration of 1208.092 mg/kg/day.

Executive summary:

Repeated dose toxicity NOEL(NO observed effect leve) of bis(pentane-2,4-dionato-O,O') bis(propan-2-olato) titanium in rat (Sprague-Dawley) by the oral route was estimated at a dose concentration of 1208.092 mg/kg/day.On the basis of this NOELvalue it is concluded that the test substance is not toxic to rat by oral route for the above mentioned dose.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed

1 208.092 mg/kg bw/day

Study duration:

subacute

Species:

rat

Quality of whole database:

K2 level data obtained by QSAR estimation study

Repeated dose toxicity: inhalation - systemic effects

Link to relevant study records

Reference

Endpoint:

repeated dose toxicity: inhalation

Data waiving:

other justification

Justification for data waiving:

other:

Critical effects observed:

not specified

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed

Repeated dose toxicity: dermal - systemic effects

Link to relevant study records

Reference

Endpoint:

repeated dose toxicity: dermal

Data waiving:

other justification

Justification for data waiving:

other:

Critical effects observed:

not specified

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed

Additional information

Oral toxicity :

Repeated dose toxicity NOEL(NO observed effect leve) ofbis(pentane-2,4-dionato-O,O')bis(propan-2-olato)titanium in rat (Sprague-Dawley) by the oral route was estimated at a dose concentration of 1208.092 mg/kg/day.On the basis of this NOELvalue it is concluded that the test substance is not toxic to rat by oral route for the above mentioned dose.

Dermal toxicity :

There are studies that indicate the acute dermal toxicity (LD50) was obtained to be more than 2000 mg/kg body weight. Also, this chemical do not have skin sensitization. Moreover, dermal route of exposure is not the most dominant route when considering the intermediate use of this substance. In view of all the above, this end point was considered for waiver.

Inhalation toxicity :

In accordance with column 2 of Annex VIII, this end point was considered for waiver since given the very low vapour pressure of bis(pentane-2,4-dionato-O,O')bis(propan-2-olato)titanium; exposure of humans via inhalation is highly unlikely and their is negligible possibility of exposure to aerosols, particles or droplets of an inhalable size.

Justification for selection of repeated dose toxicity via oral route - systemic effects endpoint:

Repeated dose toxicity NOEL(NO observed effect leve) of bis(pentane-2,4-dionato-O,O') bis(propan-2-olato) titanium in rat (Sprague-Dawley) by the oral route was estimated at a dose concentration of 1208.092 mg/kg/day.On the basis of this NOELvalue it is concluded that the test substance is not toxic to rat by oral route for the above mentioned dose.

Justification for selection of repeated dose toxicity inhalation - systemic effects endpoint:

In accordance with column 2 of Annex VIII, this end point was considered for waiver since given the very low vapour pressure of bis(pentane-2,4-dionato-O,O')bis(propan-2-olato)titanium; exposure of humans via inhalation is highly unlikely and their is negligible possibility of exposure to aerosols, particles or droplets of an inhalable size.

Justification for selection of repeated dose toxicity dermal - systemic effects endpoint:

There are studies that indicate the acute dermal toxicity (LD50) was obtained to be more than 2000 mg/kg body weight. Also, this chemical do not have skin sensitization. Moreover, dermal route of exposure is not the most dominant route when considering the intermediate use of this substance. In view of all the above, this end point was considered for waiver.

Justification for classification or non-classification

The repearted dose toxicity effect on oral, dermal and inhalation is negligible for the substance bis(pentane-2,4-dionato -O,O') bis (propan-2-olato)titanium.