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EC number: 248-907-2 | CAS number: 28219-60-5
- 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
Endpoint summary
Administrative data
Description of key information
2-buten-1-ol, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)- was non toxic by oral route.
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute toxicity: oral
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Data is from QSAR Toolbox 3.4.
- Justification for type of information:
- Data is from QSAR Toolbox 3.4.
- Qualifier:
- according to guideline
- Guideline:
- other: Prediction is done using QSAR Toolbox version 3.4
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4
- GLP compliance:
- no
- Test type:
- other: No data
- Specific details on test material used for the study:
- Name: 2-buten-1-ol, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-
Molecular Formula: C13H22O
Molecular Weight: 194.316 g/mole
SMILES:CC(CO)=CCC1CC=C(C)C1(C)C - Species:
- rat
- Strain:
- not specified
- Sex:
- not specified
- Details on test animals or test system and environmental conditions:
- No data available
- Route of administration:
- other: Oral
- Vehicle:
- not specified
- Details on oral exposure:
- No data available
- Doses:
- 4512.5 mg/kg
- No. of animals per sex per dose:
- No data available
- Control animals:
- not specified
- Details on study design:
- No data available
- Statistics:
- No data available
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 4 512.561 mg/kg bw
- Based on:
- test mat.
- Mortality:
- 50 % mortality was observed in treated rats
- Clinical signs:
- other: No data available
- Gross pathology:
- No data available
- Other findings:
- No data available
- Interpretation of results:
- other: not classified
- Conclusions:
- Estimated LD50 was considered to be 4512.5 mg/kg bw when rats were treated with 2-buten-1-ol, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)- orally.
- Executive summary:
Acute oral toxicity was estimated using QSAR Toolbox 3.4 in rats treated with 2-buten-1-ol, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-. 50 % mortality was obtained at 4512.5 mg/kg bw. Therefore, estimated LD50 was considered to be 4512.5 mg/kg bw when rats were treated with 2-buten-1-ol, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)- orally.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes 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(not
"h")) ) and("i"
and(not
"j")) ) and
"k") and
"l") and("m"
and(not
"n")) ) and
"o") and("p"
and(not
"q")) ) and
"r") and("s"
and "t") )
Domain
logical expression index: "a"
Referential
boundary:The
target chemical should be classified as Alcohol AND Alkane, branched
with tertiary carbon AND Alkene AND Allyl AND Cycloalkene AND Terpenes
by Organic Functional groups
Domain
logical expression index: "b"
Referential
boundary:The
target chemical should be classified as Alcohol AND Hydroxy compound by
Organic functional groups, Norbert Haider (checkmol)
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 Hydroxy,
aliphatic attach [-OH] AND Olefinic carbon [=CH- or =C<] AND Tertiary
Carbon by Organic functional groups (US EPA)
Domain
logical expression index: "d"
Referential
boundary:The
target chemical should be classified as Alkane, branched with tertiary
carbon AND Allyl AND Cycloalkene AND Overlapping groups AND Terpenes by
Organic Functional groups (nested)
Domain
logical expression index: "e"
Referential
boundary:The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.4
Domain
logical expression index: "f"
Referential
boundary:The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Flavonoids OR AN2 >> Michael-type addition, quinoid
structures >> Quinones and Trihydroxybenzenes OR AN2 >> Carbamoylation
after isocyanate formation OR AN2 >> Carbamoylation after isocyanate
formation >> N-Hydroxylamines 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 >> Nucleophilic addition reaction with
cycloisomerization OR AN2 >> Nucleophilic addition reaction with
cycloisomerization >> Hydrazine Derivatives OR AN2 >> Schiff base
formation OR AN2 >> Schiff base formation >> Dicarbonyl compounds OR AN2
>> Schiff base formation >> Specific 5-Substituted Uracil Derivatives 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 >> Haloalkane Derivatives with Labile Halogen OR Non-covalent
interaction OR Non-covalent interaction >> DNA intercalation OR
Non-covalent interaction >> DNA intercalation >> Acridone, Thioxanthone,
Xanthone and Phenazine Derivatives OR Non-covalent interaction >> DNA
intercalation >> Coumarins OR Non-covalent interaction >> DNA
intercalation >> DNA Intercalators with Carboxamide and Aminoalkylamine
Side Chain OR Non-covalent interaction >> DNA intercalation >>
Fused-Ring Nitroaromatics OR Non-covalent interaction >> DNA
intercalation >> Fused-Ring Primary Aromatic Amines OR Non-covalent
interaction >> DNA intercalation >> N-Hydroxyethyl Lactams OR
Non-covalent interaction >> DNA intercalation >> Polycyclic Aromatic
Hydrocarbon and Naphthalenediimide Derivatives OR Non-covalent
interaction >> DNA intercalation >> Quinones and Trihydroxybenzenes OR
Non-covalent interaction >> DNA intercalation >> Specific 5-Substituted
Uracil Derivatives 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 >> Generation of ROS by glutathione depletion
(indirect) OR Radical >> Generation of ROS by glutathione depletion
(indirect) >> Haloalkanes Containing Heteroatom OR Radical >> Radical
mechanism by ROS formation OR Radical >> Radical mechanism by ROS
formation (indirect) or direct radical attack on DNA OR Radical >>
Radical mechanism by ROS formation (indirect) or direct radical attack
on DNA >> Organic Peroxy Compounds OR Radical >> Radical mechanism by
ROS formation >> Five-Membered Aromatic Nitroheterocycles OR Radical >>
Radical mechanism by ROS formation >> Quinoxaline-Type 1,4-Dioxides OR
Radical >> Radical mechanism via ROS formation (indirect) OR Radical >>
Radical mechanism via ROS formation (indirect) >> Acridone,
Thioxanthone, Xanthone and Phenazine Derivatives OR Radical >> Radical
mechanism via ROS formation (indirect) >> Anthrones OR Radical >>
Radical mechanism via ROS formation (indirect) >> C-Nitroso Compounds OR
Radical >> Radical mechanism via ROS formation (indirect) >> Conjugated
Nitro Compounds OR Radical >> Radical mechanism via ROS formation
(indirect) >> Coumarins OR Radical >> Radical mechanism via ROS
formation (indirect) >> Diazenes and Azoxyalkanes OR Radical >> Radical
mechanism via ROS formation (indirect) >> Flavonoids OR Radical >>
Radical mechanism via ROS formation (indirect) >> Fused-Ring
Nitroaromatics 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)
>> Hydrazine Derivatives OR Radical >> Radical mechanism via ROS
formation (indirect) >> N-Hydroxylamines OR Radical >> Radical mechanism
via ROS formation (indirect) >> Nitro Azoarenes OR Radical >> Radical
mechanism via ROS formation (indirect) >> Nitroaniline Derivatives OR
Radical >> Radical mechanism via ROS formation (indirect) >>
Nitrobiphenyls and Bridged Nitrobiphenyls OR Radical >> Radical
mechanism via ROS formation (indirect) >> Nitrophenols, Nitrophenyl
Ethers and Nitrobenzoic Acids OR Radical >> Radical mechanism via ROS
formation (indirect) >> p-Substituted Mononitrobenzenes OR Radical >>
Radical mechanism via ROS formation (indirect) >> Quinones and
Trihydroxybenzenes OR Radical >> Radical mechanism via ROS formation
(indirect) >> Single-Ring Substituted Primary Aromatic Amines OR Radical
>> Radical mechanism via ROS formation (indirect) >> Specific Imine and
Thione Derivatives OR Radical >> Radical mechanism via ROS formation
(indirect) >> Thiols OR Radical >> ROS formation after GSH depletion
(indirect) OR Radical >> ROS formation after GSH depletion (indirect) >>
Haloalcohols OR SN1 OR SN1 >> Alkylation after metabolically formed
carbenium ion species OR SN1 >> Alkylation after metabolically formed
carbenium ion species >> Polycyclic Aromatic Hydrocarbon and
Naphthalenediimide Derivatives OR SN1 >> Carbenium ion formation OR SN1
>> Carbenium ion formation >> Alpha-Haloethers OR SN1 >> Direct
nucleophilic attack on diazonium cation (DNA alkylation) OR SN1 >>
Direct nucleophilic attack on diazonium cation (DNA alkylation) >>
Diazenes and Azoxyalkanes OR SN1 >> Nucleophilic attack after carbenium
ion formation OR SN1 >> Nucleophilic attack after carbenium ion
formation >> N-Nitroso Compounds OR SN1 >> Nucleophilic attack after
carbenium ion formation >> Pyrrolizidine Derivatives 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
attack after nitrenium ion formation OR SN1 >> Nucleophilic attack after
nitrenium ion formation >> N-Hydroxylamines OR SN1 >> Nucleophilic
attack after nitrenium ion formation >> Single-Ring Substituted Primary
Aromatic Amines OR SN1 >> Nucleophilic attack after nitrosonium cation
formation OR SN1 >> Nucleophilic attack after nitrosonium cation
formation >> N-Nitroso Compounds OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack
after reduction and nitrenium ion formation >> Conjugated Nitro
Compounds OR SN1 >> Nucleophilic attack after reduction and nitrenium
ion formation >> Fused-Ring Nitroaromatics OR SN1 >> Nucleophilic attack
after reduction and nitrenium ion formation >> Nitro Azoarenes OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Nitroaniline Derivatives OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Nitrobiphenyls and Bridged Nitrobiphenyls
OR SN1 >> Nucleophilic attack after reduction and nitrenium ion
formation >> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR
SN1 >> Nucleophilic attack after reduction and nitrenium ion formation
>> p-Substituted Mononitrobenzenes OR SN1 >> Nucleophilic substitution
after glutathione-induced nitrenium ion formation OR SN1 >> Nucleophilic
substitution after glutathione-induced nitrenium ion formation >>
C-Nitroso Compounds OR SN1 >> Nucleophilic substitution on diazonium ion
OR SN1 >> Nucleophilic substitution on diazonium ion >> Specific Imine
and Thione Derivatives OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >>
N-Hydroxylamines OR SN2 >> Acylation >> Specific Acetate Esters OR SN2
>> Acylation involving a leaving group OR SN2 >> Acylation involving a
leaving group >> Haloalkane Derivatives with Labile Halogen 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 OR SN2 >>
Alkylation >> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates
OR SN2 >> Alkylation by epoxide metabolically formed after E2 reaction
OR SN2 >> Alkylation by epoxide metabolically formed after E2 reaction
>> Haloalcohols 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 and Sulfur Mustards OR SN2 >>
Alkylation, direct acting epoxides and related after P450-mediated
metabolic activation OR SN2 >> Alkylation, direct acting epoxides and
related after P450-mediated metabolic activation >> Polycyclic Aromatic
Hydrocarbon and Naphthalenediimide Derivatives OR SN2 >> Alkylation,
nucleophilic substitution at sp3-carbon atom OR SN2 >> Alkylation,
nucleophilic substitution at sp3-carbon atom >> Haloalkane Derivatives
with Labile Halogen OR SN2 >> Alkylation, nucleophilic substitution at
sp3-carbon atom >> Haloalkanes Containing Heteroatom OR SN2 >>
Alkylation, nucleophilic substitution at sp3-carbon atom >> Specific
5-Substituted Uracil Derivatives OR SN2 >> Alkylation, nucleophilic
substitution at sp3-carbon atom >> Sulfonates and Sulfates OR SN2 >>
Alkylation, ring opening SN2 reaction OR SN2 >> Alkylation, ring opening
SN2 reaction >> Four- and Five-Membered Lactones OR SN2 >> Direct acting
epoxides formed after metabolic activation OR SN2 >> Direct acting
epoxides formed after metabolic activation >> Coumarins OR SN2 >> Direct
acting epoxides formed after metabolic activation >> Quinoline
Derivatives OR SN2 >> Direct nucleophilic attack on diazonium cation OR
SN2 >> Direct nucleophilic attack on diazonium cation >> Hydrazine
Derivatives OR SN2 >> DNA alkylation OR SN2 >> DNA alkylation >> Vicinal
Dihaloalkanes OR SN2 >> Internal SN2 reaction with aziridinium and/or
cyclic sulfonium ion formation (enzymatic) OR SN2 >> Internal SN2
reaction with aziridinium and/or cyclic sulfonium ion formation
(enzymatic) >> Vicinal Dihaloalkanes OR SN2 >> Nucleophilic substitution
at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon
atom >> Haloalkanes Containing Heteroatom 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 OR
SN2 >> SN2 at an activated carbon atom OR SN2 >> SN2 at an activated
carbon atom >> Quinoline Derivatives OR SN2 >> SN2 at sp3-carbon atom OR
SN2 >> SN2 at sp3-carbon atom >> Alpha-Haloethers by DNA binding by
OASIS v.1.4
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 Acylation OR Acylation >> P450
Mediated Activation to Isocyanates or Isothiocyanates OR Acylation >>
P450 Mediated Activation to Isocyanates or Isothiocyanates >> Formamides
OR Acylation >> P450 Mediated Activation to Isocyanates or
Isothiocyanates >> Sulfonylureas OR Michael addition OR Michael addition
>> P450 Mediated Activation of Heterocyclic Ring Systems OR Michael
addition >> P450 Mediated Activation of Heterocyclic Ring Systems >>
Furans OR Michael addition >> P450 Mediated Activation of Heterocyclic
Ring Systems >> Thiophenes-Michael addition OR Michael addition >> P450
Mediated Activation to Quinones and Quinone-type Chemicals OR Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals >> Alkyl phenols OR Michael addition >> P450 Mediated
Activation to Quinones and Quinone-type Chemicals >> Arenes OR Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals >> Hydroquinones OR Michael addition >> P450 Mediated
Activation to Quinones and Quinone-type Chemicals >>
Methylenedioxyphenyl OR Michael addition >> Polarised Alkenes-Michael
addition OR Michael addition >> Polarised Alkenes-Michael addition >>
Alpha, beta- unsaturated amides OR Michael addition >> Polarised
Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR Michael
addition >> Polarised Alkenes-Michael addition >> Alpha, beta-
unsaturated ketones OR Schiff base formers OR Schiff base formers >>
Chemicals Activated by P450 to Glyoxal OR Schiff base formers >>
Chemicals Activated by P450 to Glyoxal >> Ethanolamines (including
morpholine) OR Schiff base formers >> Chemicals Activated by P450 to
Glyoxal >> Ethylenediamines (including piperazine) OR Schiff base
formers >> Direct Acting Schiff Base Formers OR Schiff base formers >>
Direct Acting Schiff Base Formers >> Mono aldehydes OR SN1 OR SN1 >>
Carbenium Ion Formation OR SN1 >> Carbenium Ion Formation >> Allyl
benzenes OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion Formation
>> Aliphatic tertiary amines OR SN1 >> Nitrenium Ion formation OR SN1 >>
Nitrenium Ion formation >> Aromatic azo OR SN1 >> Nitrenium Ion
formation >> Aromatic nitro OR SN1 >> Nitrenium Ion formation >>
Aromatic phenylureas OR SN1 >> Nitrenium Ion formation >> Primary
(unsaturated) heterocyclic amine OR SN1 >> Nitrenium Ion formation >>
Primary aromatic amine OR SN1 >> Nitrenium Ion formation >> Secondary
aromatic amine OR SN1 >> Nitrenium Ion formation >> Tertiary
(unsaturated) heterocyclic amine OR SN1 >> Nitrenium Ion formation >>
Tertiary aromatic amine OR SN2 OR SN2 >> Epoxidation of Aliphatic
Alkenes OR SN2 >> Epoxidation of Aliphatic Alkenes >> Halogenated
polarised alkenes OR SN2 >> P450 Mediated Epoxidation OR SN2 >> P450
Mediated Epoxidation >> Thiophenes-SN2 OR SN2 >> SN2 at an sp3 Carbon
atom OR SN2 >> SN2 at an sp3 Carbon atom >> Aliphatic halides OR SN2 >>
SN2 at an sp3 Carbon atom >> Phosphates by DNA binding by OECD
Domain
logical expression index: "i"
Referential
boundary:The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "j"
Referential
boundary:The
target chemical should be classified as Moderate binder, OH grooup OR
Non binder, impaired OH or NH2 group OR Non binder, MW>500 OR Non
binder, non cyclic structure OR Strong binder, NH2 group OR Strong
binder, OH group OR Very strong binder, OH group OR Weak binder, OH
group by Estrogen Receptor Binding
Domain
logical expression index: "k"
Referential
boundary:The
target chemical should be classified as No superfragment by
Superfragments ONLY
Domain
logical expression index: "l"
Referential
boundary:The
target chemical should be classified as Low (Class I) by Toxic hazard
classification by Cramer (extension) ONLY
Domain
logical expression index: "m"
Referential
boundary:The
target chemical should be classified as Group 14 - Carbon C AND Group 16
- Oxygen O by Chemical elements
Domain
logical expression index: "n"
Referential
boundary:The
target chemical should be classified as Group 15 - Nitrogen N by
Chemical elements
Domain
logical expression index: "o"
Similarity
boundary:Target:
CC(CO)=CCC1CC=C(C)C1(C)C
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "p"
Referential
boundary:The
target chemical should be classified as Not known precedent reproductive
and developmental toxic potential by DART scheme v.1.0
Domain
logical expression index: "q"
Referential
boundary:The
target chemical should be classified as Known precedent reproductive and
developmental toxic potential OR RAR binders.Nonaromatic RAR binders
(3a-1) by DART scheme v.1.0
Domain
logical expression index: "r"
Referential
boundary:The
target chemical should be classified as weeks - months by Biodeg
ultimate (Biowin 3) ONLY
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 3.42
Domain
logical expression index: "t"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 5.63
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 4 512.5 mg/kg bw
- Quality of whole database:
- Data is Klimisch 2 and from QSAR Toolbox 3.4 (2016)
Acute toxicity: via inhalation route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Acute toxicity: via dermal route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Acute oral toxicity:
Data available for target 2-buten-1-ol, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)- (CAS no28219-60-5) and its read across α-Santalol (CAS no 115-71-9), (±) –α-Bisabolol (CAs no 515-69-5) and alpha-terpineol (CAS no 98-55-5)for acute oral toxicity are summarized as below
Based on the prediction done by using QSAR Toolbox 3.4 (2016), acute oral toxicity was estimated in rats by using 2-buten-1-ol, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-. 50 % mortality was obtained at 4512.5 mg/kg bw. Therefore, estimated LD50 was considered to be 4512.5 mg/kg bw when rats were treated with 2-buten-1-ol, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)- orally.
In a study conducted by Opdyke et al(1974) and Flavor and Extract Manufacturers' Association (1985) for read across, acute oral toxicity was evaluated in male and female rats by using α-Santalol in the concentration of 3800 mg/kg bw orally and observed for 14 days. 50 % mortality observed in treated male and female rats. LD50 was considered to be 3800 mg/kg bw (3060 – 4710 mg/kg bw) when male and female rats were treated with α-Santalol orally.
In a study given by Cosmetic Ingredient review Panel (1999) for read across, acute oral toxicity was evaluated in rats by using (±) –α-Bisabolol in the concentration of 5000 mg/kg bw orally. No mortality observed in treated rats. LD50 was considered to be > 5000 mg/kg bw when rats were treated with (±) –α-Bisabolol orally.
In a study given by Bhatiaet al(2008) in a review for read across, acute oral toxicity was evaluated in male and female rats by using 5-Hepten-2-ol, 6-methyl-2-(4-methyl-3-cyclohexen-1-yl)- in the concentration of 5810, 13634 and 14275 mg/kg. 50 % mortality observed at 13634 and 14275 mg/kg and Sedation and ataxia was observed in 5810 mg/kg treated rats. Therefore, LD50 was considered to be 13634 mg/kg bw when male and female rats were treated with 5-Hepten-2-ol, 6-methyl-2-(4-methyl-3-cyclohexen-1-yl)-orally.
In above similar review, acute oral toxicity was evaluated in male and female mice by using (±) –α-Bisabolol in the concentration of 5810 and 13818 mg/kg orally. 50 % mortality observed in treated mice at 13818 mg/kg bw. Sedation in males and ataxia in females was observed when treated with 5810 mg/kg. Therefore, LD50 was considered to be 13818 mg/kg bw when male and female mice were treated with 5-Hepten-2-ol, 6-methyl-2-(4-methyl-3-cyclohexen-1-yl)- orally.
In a study conducted by Yamahara et al (1985) and given by Bhatiaet al(2008), acute oral toxicity was evaluated in dd-K male mice by using alpha-terpineol orally by gavage and observed for 7 days. 50 % mortality observed in treated male mice. Therefore, LD50 was considered to be 2830 mg/kg bw (2290 – 34970 mg/kg bw ) when dd-K male mice were treated with alpha-terpineol orally.
Thus, based on weight of evidence for target 2-buten-1-ol, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)- (CAS no28219-60-5) and its read across α-Santalol (CAS no 115-71-9), (±) –α-Bisabolol (CAs no 515-69-5) and alpha-terpineol (CAS no 98-55-5) is likely to be non hazardous by oral route as per the criteria of CLP regulation.
Justification for selection of acute toxicity – oral endpoint
estimated LD50 was considered to be 4512.5 mg/kg bw when rats were treated with 2-buten-1-ol, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)- orally.
Justification for classification or non-classification
Based on weight of evidence for target 2-buten-1-ol, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)- (CAS no28219-60-5) and its read across α-Santalol (CAS no 115-71-9), (±) –α-Bisabolol (CAs no 515-69-5) and alpha-terpineol (CAS no 98-55-5) is likely to be non hazardous by oral route as per the criteria of CLP regulation.
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