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

Toxicity to reproduction

Administrative data

Endpoint:

two-generation reproductive toxicity

Remarks:

based on test type (migrated information)

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: Predicted data

Title:

R: QSAR Toolbox 2.3.0.1132 prediction for LOEL read across evaluation for 17927-72-9

Author:

Sustainability Support Services (Europe) AB

Year:

2012

Bibliographic source:

QSAR toolbox Version 2.3

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: estimated data

Principles of method if other than guideline:

Data is predicted by QSAR toolbox version 2.3

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

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

EC Number:

241-866-1

EC Name:

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

Cas Number:

17927-72-9

Molecular formula:

C16H28O6Ti

IUPAC Name:

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

Details on test material:

- Name of test material: bis(pentane-2,4-dionato-O,O')bis(propan-2-olato)titanium
- Molecular formula: C16H28O6Ti
- Molecular weight: 364.26
- Substance type: Organic

Test animals

Species:

rat

Strain:

Brown Norway

Sex:

not specified

Administration / exposure

Route of administration:

oral: unspecified

Type of inhalation exposure (if applicable):

not specified

Vehicle:

not specified

Analytical verification of doses or concentrations:

not specified

Duration of treatment / exposure:

90 days

Doses / concentrations

Remarks:

Doses / Concentrations:
10 to 500 mg/kg/day
Basis:
no data

Results and discussion

Results: P0 (first parental generation)

Effect levels (P0)

Remarks on result:

not measured/tested

Results: F1 generation

General toxicity (F1)

Histopathological findings:

effects observed, treatment-related

Results: F2 generation

Effect levels (F2)

Dose descriptor:

LOEL

Generation:

F2

Effect level:

306.58 other: mg/kg/day

Based on:

test mat.

Sex:

not specified

Basis for effect level:

other: Histopathological effect-Neoplastic lesions observed in organs.

Target system / organ toxicity (F2)

Critical effects observed:

not specified

Overall reproductive toxicity

Reproductive effects observed:

not specified

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: 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 Allyl acetates and related chemicals OR MA: Direct Acylation Involving a Leaving group OR MA: Polarised Alkenes OR MA: SN2 reaction at a sp2 carbon atom OR MA: SN2 reaction at sp3 carbon atom OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: SN2 OR Polarised alkene - ketones OR Polarised alkenes with a halogen leaving group by Protein binding by OECD

Domain logical expression index: "g"

Similarity boundary:Target: C(C)(=O)(.[Ti])C={t}C(C)O{-}.C(C)(=O)C={t}C(C)O{-}.C(C)(C)O{-}.C(C)(C)O{-}
Threshold=40%,
Dice(Atom pairs)

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of logP Multicase which is >= -0.617

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of logP Multicase which is <= 2.02

Applicant's summary and conclusion

Conclusions:

The two generation reproductive toxicity LOEL (Lowest observed effect level) of bis(pentane-2,4-dionato-O,O')bis(propan-2-olato)titanium in Rattus norvegicus was observed at a dose concentration of 306.5797 mg/kg/day.

Executive summary:

The two generation reproductive toxicity LOEL (Lowest observed effect level) of bis(pentane-2,4-dionato-O,O')bis(propan-2-olato)titanium in Rattus norvegicus was observed at a dose concentration of 306.5797 mg/kg/day.This dose level do not exibit that the substance will have any toxic effect to reproduction in animals and so will not be considered for classification.