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

Endpoint summary

Description of key information

The test substance is not a skin but an eye irritant.

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:

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

Species:

other: rat;rabbit

Strain:

not specified

Type of coverage:

other: open; occlusive

Preparation of test site:

not specified

Vehicle:

not specified

Irritation parameter:

primary dermal irritation index (PDII)

Basis:

mean

Score:

1.91

Max. score:

1.91

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: 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 1-2-Dicarbonyls OR Acetates OR MA: Direct Acting Schiff Base Formers OR MA: Direct Acylation Involving a Leaving group OR MA: Polarised Alkenes OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: Schiff Base Formers OR Polarised alkene - esters OR Polarised alkene - ketones 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 >= -0.537

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of logP Multicase which is <= -0.0183

Interpretation of results:

not classified

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

By primary dermal irritation index (PDII) from QSAR , skin irritation score of bis(pentane-2,4-dionato-O,O')bis(propan-2-olato)titanium estimated as 1.91.

Executive summary:

By primary dermal irritation index (PDII) from QSAR , skin irritation score of bis(pentane-2,4-dionato-O,O')bis(propan-2-olato)titanium estimated as 1.91 based on this estimation score it is indicated that bis(pentane-2,4-dionato-O,O')bis(propan-2-olato)titanium is slightly irritating to the skin of rat and rabbit. But the slight irritation is not sufficient to classify the substance is skin irritation 2 category.

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:

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

Species:

rabbit

Strain:

not specified

Vehicle:

not specified

Duration of treatment / exposure:

1-3 days

Irritation parameter:

other: MMAS(modified maximum average score)

Basis:

mean

Score:

45.4

Max. score:

45.4

Reversibility:

not specified

Remarks on result:

other: irritating

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

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 High (Class III) by Toxic hazard classification by Cramer (with extension)

Domain logical expression index: "f"

Parametric boundary:The target chemical should have a value of logP Multicase which is >= -0.939

Domain logical expression index: "g"

Parametric boundary:The target chemical should have a value of logP Multicase which is <= -0.0179

Interpretation of results:

irritating

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

The modified maximum average score (MMAS) from QSAR eye irritation score of bis(pentane-2,4-dionato-O,O')bis(propan-2-olato)titanium was estimated as 45.4.

Executive summary:

The modified maximum average score (MMAS) from QSAR eye irritation score ofbis(pentane-2,4-dionato-O,O')bis(propan-2-olato) titanium was estimated as 45.4. This score indicates that bis(pentane-2,4-dionato-O,O')bis(propan-2-olato) titanium is irritating to the eye of rabbit.(as the criteria MMAS <25 is not irritating). From the end point value it can be indicated that the target is eye irritant in category 2 as per the C & L classification.

Endpoint conclusion

Endpoint conclusion:

adverse effect observed (irritating)

Respiratory irritation

Endpoint conclusion

Endpoint conclusion:

no study available

Additional information

Skin irritation :

Based on studies of target substance bis(pentane-2,4-dionato-O,O')bis(propan-2-olato)titanium and readacross substances reviewed for skin irritation 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	Remark
1.	primary dermal irritation index (PDII)	slightly irritating	Rat and rabbit	Predicted data QSAR
2.	-	Not irritating	-	DEPA RA 14024-63-6
3.	-	Not irritating	-	DEPA RA 3264-82-2

By primary dermal irritation index (PDII) from QSAR , skin irritation score ofbis(pentane-2,4-dionato-O,O')bis(propan-2-olato)titaniumestimated as 1.91 based on this estimation score it is indicated thatbis(pentane-2,4-dionato-O,O')bis(propan-2-olato)titaniumis slightly irritating to the skin of rat and rabbit. But the slight irritation is not sufficient to classify the substance is skin irritation 2 category. Also the structurally similar substance indicates that the substance do not show irritating charactistics on skin.

Eye irritation :

Based on studies of target substance bis(pentane-2,4-dionato-O,O')bis(propan-2-olato)titanium and readacross substances reviewed for eye irritation 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	Remark
1.	MMAS(modified maximum average score)	irritating	rabbit	Predicted data
2.	Overall irritation score	irritating	rabbit	Study report

The modified maximum average score (MMAS) from QSAR eye irritation score ofbis(pentane-2,4-dionato-O,O')bis(propan-2-olato) titaniumwas estimated as 45.4. This score indicates thatbis(pentane-2,4-dionato-O,O')bis(propan-2-olato) titaniumis irritating to the eye of rabbit.(as the criteria MMAS <25 is not irritating). Also the data from study report of target substance indicates the substance to be irritating.From the end point value it can be indicated that the target is eye irritant in category 2 as per the C & L classification.

Justification for selection of skin irritation / corrosion endpoint:

By primary dermal irritation index (PDII) from QSAR , skin irritation score of bis(pentane-2,4-dionato-O,O')bis(propan-2-olato)titanium estimated as 1.91 based on this estimation score it is indicated that bis(pentane-2,4-dionato-O,O')bis(propan-2-olato)titanium is slightly irritating to the skin of rat and rabbit. But the slight irritation is not sufficient to classify the substance is skin irritation 2 category.  

Justification for selection of eye irritation endpoint:

The modified maximum average score (MMAS) from QSAR eye irritation score ofbis(pentane-2,4-dionato-O,O')bis(propan-2-olato) titanium was estimated as 45.4. This score indicates that bis(pentane-2,4-dionato-O,O')bis(propan-2-olato) titanium is irritating to the eye of rabbit.(as the criteria MMAS <25 is not irritating). From the end point value it can be indicated that the target is eye irritant in category 2 as per the C & L classification.

Effects on eye irritation: irritating

Justification for classification or non-classification

Though the target substance is estimated to be slighty irritating but the structurally similar substance indicates that the substance do not show irritating charactistics on skin. Regarding the eye irritation effect, the estimation indicates that the substance irritating to eye.