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Diss Factsheets
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EC number: 208-096-8 | CAS number: 509-34-2
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Hydrolysis
Administrative data
Link to relevant study record(s)
- Endpoint:
- hydrolysis
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- Data is predicted by OECD QSAR Toolbox version 3.3. The supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: as mentioned below
- Principles of method if other than guideline:
- Data is predicted by OECD QSAR Toolbox version 3.3.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of the test material: 3',6'-bis(diethylamino)spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one
- Molecular formula: C28H30N2O3
- Molecular weight: 442.556 g/mol
- Substance type: Organic
- Smiles: C12(c3c(Oc4c1ccc(c4)N(CC)CC)cc(N(CC)CC)cc3)c1c(cccc1)C(O2)=O - Radiolabelling:
- not specified
- Analytical monitoring:
- not specified
- Remarks:
- Not specified
- Positive controls:
- not specified
- Negative controls:
- not specified
- Transformation products:
- not specified
- Key result
- DT50:
- 5.888 d
- Remarks on result:
- other: other details not available
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The estimated half-life of 3',6'-bis(diethylamino)-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one was estimated to be 5.88 days, indicating that it is very slowly hydrolysable.
- Executive summary:
Hydrolysis of 3',6'-bis(diethylamino)-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one was predicted using OECD QSAR toolbox version 3.3 (2017). The estimated half-life of 3',6'-bis(diethylamino)-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one was estimated to be 5.88 days, indicating that it is very slowly hydrolysable.
Reference
Estimation
method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((((((((("a"
or "b" )
and ("c"
and (
not "d")
)
)
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and "k" )
and "l" )
and ("m"
and (
not "n")
)
)
and ("o"
and "p" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion
formation AND SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine
by DNA binding by OECD
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >>
Direct Acylation Involving a Leaving group AND Acylation >> Direct
Acylation Involving a Leaving group >> Acetates by Protein binding by
OECD
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition on alpha, beta-unsaturated carbonyl compounds OR AN2 >>
Michael-type addition on alpha, beta-unsaturated carbonyl compounds >>
Four- and Five-Membered Lactones OR AN2 >> Schiff base formation by
aldehyde formed after metabolic activation OR AN2 >> Schiff base
formation by aldehyde formed after metabolic activation >> Geminal
Polyhaloalkane Derivatives OR AN2 >> Shiff base formation after aldehyde
release OR AN2 >> Shiff base formation after aldehyde release >>
Specific Acetate Esters OR AN2 >> Shiff base formation for aldehydes OR
AN2 >> Shiff base formation for aldehydes >> Geminal Polyhaloalkane
Derivatives OR Non-covalent interaction OR Non-covalent interaction >>
DNA intercalation OR Non-covalent interaction >> DNA intercalation >>
DNA Intercalators with Carboxamide Side Chain OR Non-covalent
interaction >> DNA intercalation >> Fused-Ring Primary Aromatic Amines
OR Non-specific OR Non-specific >> Incorporation into DNA/RNA, due to
structural analogy with nucleoside bases OR Non-specific >>
Incorporation into DNA/RNA, due to structural analogy with nucleoside
bases >> Specific Imine and Thione Derivatives OR Radical OR Radical
>> Radical mechanism via ROS formation (indirect) OR Radical >> Radical
mechanism via ROS formation (indirect) >> Fused-Ring Primary Aromatic
Amines OR Radical >> Radical mechanism via ROS formation (indirect) >>
Geminal Polyhaloalkane Derivatives OR Radical >> Radical mechanism via
ROS formation (indirect) >> Specific Imine and Thione Derivatives OR SN1
OR SN1 >> Nucleophilic attack after carbenium ion formation OR SN1 >>
Nucleophilic attack after carbenium ion formation >> Specific Acetate
Esters OR SN1 >> Nucleophilic attack after metabolic nitrenium ion
formation OR SN1 >> Nucleophilic attack after metabolic nitrenium ion
formation >> Fused-Ring Primary Aromatic Amines OR SN1 >> Nucleophilic
substitution on diazonium ions OR SN1 >> Nucleophilic substitution on
diazonium ions >> Specific Imine and Thione Derivatives OR SN2 OR SN2 >>
Acylation OR SN2 >> Acylation >> Specific Acetate Esters OR SN2 >>
Acylation involving a leaving group OR SN2 >> Acylation involving a
leaving group >> Geminal Polyhaloalkane Derivatives OR SN2 >> Acylation
involving a leaving group after metabolic activation OR SN2 >> Acylation
involving a leaving group after metabolic activation >> Geminal
Polyhaloalkane Derivatives OR SN2 >> Alkylation, direct acting epoxides
and related OR SN2 >> Alkylation, direct acting epoxides and related >>
Epoxides and Aziridines OR SN2 >> Alkylation, direct acting epoxides and
related after cyclization OR SN2 >> Alkylation, direct acting epoxides
and related after cyclization >> Nitrogen Mustards OR SN2 >> Alkylation,
ring opening SN2 reaction OR SN2 >> Alkylation, ring opening SN2
reaction >> Four- and Five-Membered Lactones OR SN2 >> Nucleophilic
substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at
sp3 Carbon atom >> Specific Acetate Esters OR SN2 >> Nucleophilic
substitution at sp3 carbon atom after thiol (glutathione) conjugation OR
SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol
(glutathione) conjugation >> Geminal Polyhaloalkane Derivatives by DNA
binding by OASIS v.1.3
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Non binder, MW>500 OR Non
binder, non cyclic structure OR Strong binder, OH group by Estrogen
Receptor Binding
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as No alert found by Respiratory
sensitisation
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Ring
opening acylation at a carbonyl OR Acylation >> Ring opening acylation
at a carbonyl >> Anhydrides OR Pro-Michael Addition OR Pro-Michael
Addition >> Pro-quinone and related OR Pro-Michael Addition >>
Pro-quinone and related >> Phenylenediamines by Respiratory sensitisation
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for Chromosomal aberration by OASIS v1.1
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael type
addition to activated double bond of pyrimidine bases OR AN2 >> Michael
type addition to activated double bond of pyrimidine bases >>
Pyrimidines and Purines OR AN2 >> Shiff base formation with carbonyl
group of pyrimidine or purine bases OR AN2 >> Shiff base formation with
carbonyl group of pyrimidine or purine bases >> Pyrimidines and Purines
by Protein binding alerts for Chromosomal aberration by OASIS v1.1
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (with extensions) ONLY
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Discrete chemical by Substance
Type ONLY
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Not possible to classify
according to these rules by DPRA Cysteine peptide depletion
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Low reactive OR Low reactive >>
N-substituted aromatic amides OR Moderate reactive OR Moderate reactive
>> Five-membered heterocyclic urea by DPRA Cysteine peptide depletion
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 288
Da
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 475
Da
Description of key information
The estimated half-life of 3',6'-bis(diethylamino)-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one was estimated to be 5.88 days, indicating that it is very slowly hydrolysable
Key value for chemical safety assessment
- Half-life for hydrolysis:
- 5.88 d
Additional information
Hydrolysis of 3',6'-bis(diethylamino)-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one was predicted using OECD QSAR toolbox version 3.3 (2017). The estimated half-life of 3',6'-bis(diethylamino)-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one was estimated to be 5.88 days, indicating that it is very slowly hydrolysable.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.