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

Skin irritation / corrosion

Administrative data

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

Data source

Reference

Reference Type:

other: Predicted data

Title:

R: QSAR Toolbox 2.3.0.1132 prediction for "Primary Irritation Index" 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:

other: rat;rabbit

Strain:

not specified

Test system

Type of coverage:

other: open; occlusive

Preparation of test site:

not specified

Vehicle:

not specified

Results and discussion

In vivo

Results

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

Any other information on results incl. tables

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

Applicant's summary and conclusion

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.