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

Endpoint summary

Key value for chemical safety assessment

Genetic toxicity in vitro

Description of key information

The target substance do not show any genetic toxicity effect on the target substance, bis(pentane-2,4-dionato-O,O')bis(propan-2-olato)titanium.  This inference is based on the estimation studies obtained for gene mutation and chromosome aberration.

Link to relevant study records

Reference

Endpoint:

in vitro gene mutation study in bacteria

Remarks:

Type of genotoxicity: gene mutation

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:

Data is predicted by QSAR toolbox version 2.3

GLP compliance:

no

Type of assay:

bacterial reverse mutation assay

Species / strain / cell type:

S. typhimurium TA 100

Additional strain / cell type characteristics:

not specified

Metabolic activation:

without

Metabolic activation system:

S9

Species / strain:

S. typhimurium TA 100

Metabolic activation:

without

Genotoxicity:

negative

Cytotoxicity / choice of top concentrations:

not specified

Vehicle controls validity:

not specified

Untreated negative controls validity:

not specified

Positive controls validity:

not specified

Remarks on result:

other: all strains/cell types tested

Remarks:

Migrated from field 'Test system'.

The prediction was based on dataset comprised from the following descriptors: "Gene mutation"
Estimation method: Taking highest mode 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 ( not "h") ) ) and ("i" and ( not "j") ) ) and "k" ) and "l" ) and ("m" and "n" ) )

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 alpha,beta-carbonyl compounds with polarized double bonds AND MA: Michael addition on conjugated systems with electron withdrawing group AND Mechanistic Domain: Michael addition by Protein binding by OASIS

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Acid anhydride OR Activated alkyl esters OR Activated alkyl or aryl esters OR Activated electrophilic ethenylarenes OR Activated haloarenes OR Active cyclic agents OR Aldehydes OR alpha-activated benzyls OR alpha-activated haloalkanes OR alpha-haloalkanes OR alpha-ketoesters OR Amide OR Azomethyne type compounds OR Carbamates OR C-Nitroso compounds OR Diarylesters OR Diketones OR Dithiocarbamates OR Epoxides, Aziridines and Sulfuranes OR Isothiazolones derivatives OR Ketones OR Lactones_Michael addition OR MA: a,b-unsaturated carbonyl compounds OR MA: Addition to Carbon-hetero double/triple bond OR MA: Direct acylation involving a leaving group OR MA: Electrostatic interaction of tetraalkylammonium ions with protein carboxylates OR MA: Ester aminolysis OR MA: Ester aminolysis or thiolysis OR MA: Interchange reaction with sulphur containing compounds OR MA: Michael type addition on vinyl pirydines and activated ethenylarenes OR MA: Nucleophilic addition at polarized N-functional double bond OR MA: Nucleophilic aromatic substitution on activated halogens OR MA: Nucleophilic cycloaddition to diketones OR MA: Nucleophilic substitution (SN1) on alkyl (aryl) mercury cations OR MA: Nucleophilic substitution at Nitrogen atom OR MA: Nucleophilic substitution at sp3 Carbon atom OR MA: Nucleophilic substitution on benzylic carbon atom OR MA: Pyrazolones and pyrazolidinones derivatives OR MA: Quinone type compounds OR MA: Ring opening acylation OR MA: Ring opening SN2 reaction OR MA: Schiff base formation with carbonyl compounds OR Mechanistic Domain: Acylation OR Mechanistic Domain: Ionic OR Mechanistic domain: Nucleophilic addition OR Mechanistic Domain: Schiff base formation OR Mechanistic Domain: SN1 OR Mechanistic Domain: SN2 OR Mechanistic Domain: SNAr OR Mercury halides OR N-acylamides OR N-acylsulphonamides OR Naphthoquinone and naphthoquinone imines OR N-halogenated diketones or sulfoxides/sulfones OR Nitroalkenes OR No alert found OR Phosphonates OR Pyrazolones and pyrazolidinones OR Quinone (di)imines OR Tetraalkylammonium ions OR Thiols and disulfide compounds OR Vinyl pyridines OR Vinyl sulfonyl compounds by Protein binding by OASIS

Domain logical expression index: "g"

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

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Aliphatic tertiary amines OR Alkyl phenols OR Alpha, beta- unsaturated amides OR Alpha, beta- unsaturated esters OR Alpha, beta- unsaturated ketones OR Arenes OR Aromatic azo OR Aromatic nitro OR Furans OR Hydroquinones OR MA: Iminium Ion Formation OR MA: Nitrenium Ion Formation OR MA: P450 Mediated Activation of Heterocyclic Ring Systems OR MA: P450 Mediated Activation to Quinones and Quinone-type Chemicals OR MA: Polarised Alkenes_Michael addition OR Mechanistic Domain: Michael addition OR Mechanistic Domain: SN1 OR Methylenedioxyphenyl OR Secondary aromatic amine OR Tertiary aromatic amine OR Unsaturated heterocyclic nitro by DNA binding by OECD

Domain logical expression index: "i"

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

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Acetates OR Allyl acetates and related chemicals OR alpha-Haloalkenes (and related cyano, sulfate and sulfonate subs. chem.) OR MA: Direct Acylation Involving a Leaving group OR MA: Polarised Alkenes OR MA: Quinones and Quinone-type Chemicals 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 OR Pyranones (and related nitrogen chemicals) by Protein binding by OECD

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Class 5 (Not possible to classify according to these rules) by Acute aquatic toxicity classification by Verhaar

Domain logical expression index: "l"

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

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of logP Multicase which is >= -0.898

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of logP Multicase which is <= 2.63

Conclusions:

Interpretation of results (migrated information):
negative without metabolic activation

Based on the prediction for in-vitro bacterial reverse mutation assay test on Salmonella typhimurium strain TA 100 without S9 metabolic activation it was estimated that bis(pentane-2,4-dionato-O,O')bis(propan-2-olato)titanium does not exhibit positive gene mutation effect.

Executive summary:

Based on the prediction for in-vitro bacterial reverse mutation assay test on Salmonella typhimurium strain TA 100 without S9 metabolic activation it was estimated that bis(pentane-2,4-dionato-O,O')bis(propan-2-olato) titanium does not exhibit positive gene mutation effect.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (negative)

Additional information

Additional information from genetic toxicity in vitro:

Genetic toxicity-

Based on the predicted data of target substance bis(pentane-2,4-dionato-O,O')bis(propan-2-olato)titanium and readacross substances reviewed for genetic toxicity from reliable sources having Klimisch rating 2 and 4 considering the weight of evidence approach.

 The summary of the results are presented below

Sr. No	End point	Effect	Species	Remarks
1.	In vitro Genetic toxicity	negative without metabolic activation	S. typhimurium TA 100	Predicted data of target chemical
2.	Gene mutation	negative without metabolic activation	S. typhimurium TA 1535	Predicted data of target chemical
3.	Chromosome aberration	negative without metabolic activation	Chinese hamster Lung (CHL)	Predicted data of target chemical
4.	Gene mutation	negative without metabolic activation	Salmonella typhimurium TA92, TA98 and TA100	Publication RA 21679-31-2

Based on the results summarized in above table for the target chemical which is bis(pentane-2,4-dionato-O,O')bis(propan-2-olato)titanium and read across, it can be concluded that the substance is non-genotoxic.Thus bis(pentane-2,4-dionato-O,O')bis(propan-2-olato)titanium is considered to be non-genetic toxic substance.

Justification for selection of genetic toxicity endpoint

Based on the prediction for in-vitro bacterial reverse mutation assay test on Salmonella typhimurium strain TA 100 without S9 metabolic activation it was estimated that bis(pentane-2,4-dionato-O,O')bis(propan-2-olato) titanium does not exhibit positive gene mutation effect.

Justification for classification or non-classification

The target substance do not show any genetic toxicity effect on the target substance, bis(pentane-2,4-dionato-O,O')bis (propan-2-olato)titanium.