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EC number: 248-595-8 | CAS number: 27668-52-6
- 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
Toxicity to microorganisms
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to microorganisms
- 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:
- The supporting QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: Refer below principle
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- CAS number: 27668-52-6
EC number: 248-595-8
- Name of test material (as cited in study report): (3-(Trimethoxysilyl)propyl)octadecyldimethylammonium chloride
- Molecular formula (if other than submission substance): C26H58CL1N1O3Si1
- Molecular weight (if other than submission substance): 496.30 g/mol
- Smiles notation (if other than submission substance): CCCCCCCCCCCCCCCCCCN{+}(C)(C)(.Cl{-})CCC[Si](OC)(OC)OC
- InChl (if other than submission substance: 1S/C26H58NO3Si.ClH/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(2,3)25-23-26-31(28-4,29-5)30-6;/h7-26H2,1-6H3;1H/q+1;/p-1
- Substance type: Organic
- Physical state: Liquid - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Tetrahymena pyriformis
- Test type:
- static
- Water media type:
- freshwater
- Limit test:
- no
- Total exposure duration:
- 48 h
- Hardness:
- No data
- Test temperature:
- 24 deg.C
- pH:
- 6.8-7.2
- Dissolved oxygen:
- No data
- Salinity:
- No data
- Conductivity:
- No data
- Nominal and measured concentrations:
- No data
- Details on test conditions:
- No data
- Reference substance (positive control):
- not specified
- Key result
- Duration:
- 48 h
- Dose descriptor:
- other: IGC50
- Effect conc.:
- 66.944 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- growth inhibition
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The predicted data from QSAR Toolbox version 3.4 suggests the Inhibition growth concentration (IGC50) for the substance N,N-dimethyl-N-[3-(trimethoxysilyl)propyl]octadecan-1-aminium chloride (CAS no. 27668-52-6) was estimated to be 66.943763733 mg/l on micro organism Tetrahymena pyriformis on the basis of growth inhibition effect in static fresh water.
- Executive summary:
The predicted data from QSAR Toolbox version 3.4 suggests the Inhibition growth concentration (IGC50) for the substance N,N-dimethyl-N-[3-(trimethoxysilyl)propyl]octadecan-1-aminium chloride (CAS no. 27668-52-6) was estimated to be 66.943763733 mg/l on micro organism Tetrahymena pyriformis on the basis of growth inhibition effect in static fresh water.As substance is non readily bio degradable it may concern for toxicity to aquatic micro organism.
Reference
The
prediction was based on dataset comprised from the following
descriptors: IGC50
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((("a"
or "b" or "c" )
and ("d"
and (
not "e")
)
)
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and "n" )
and "o" )
and "p" )
and ("q"
and "r" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Alkoxysilanes AND Cationic
(quaternary ammonium) surfactants by US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Quaternary organic ammonium
compounds by Skin irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinoneimines OR AN2 >> Michael-type addition, quinoid
structures >> Quinones OR AN2 >> Nucleophilic addition to alpha,
beta-unsaturated carbonyl compounds OR AN2 >> Nucleophilic addition to
alpha, beta-unsaturated carbonyl compounds >> alpha, beta-Unsaturated
Aldehydes OR AN2 >> Schiff base formation OR AN2 >> Schiff base
formation >> alpha, beta-Unsaturated Aldehydes OR AN2 >> Schiff base
formation >> Dicarbonyl compounds 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 for aldehydes
OR AN2 >> Shiff base formation for aldehydes >> Geminal Polyhaloalkane
Derivatives 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 >> Aminoacridine DNA Intercalators OR
Non-covalent interaction >> DNA intercalation >> Coumarins OR
Non-covalent interaction >> DNA intercalation >> DNA Intercalators with
Carboxamide 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 >> Quinones 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 >> Polynitroarenes OR
Radical >> Radical mechanism via ROS formation (indirect) OR Radical >>
Radical mechanism via ROS formation (indirect) >> C-Nitroso Compounds OR
Radical >> Radical mechanism via ROS formation (indirect) >> Coumarins
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)
>> Haloalcohols OR Radical >> Radical mechanism via ROS formation
(indirect) >> Hydrazine Derivatives OR Radical >> Radical mechanism via
ROS formation (indirect) >> Nitroaniline Derivatives OR Radical >>
Radical mechanism via ROS formation (indirect) >> Nitroarenes with Other
Active Groups 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 OR Radical >> Radical mechanism via ROS
formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines
OR Radical >> ROS formation after GSH depletion (indirect) OR Radical >>
ROS formation after GSH depletion (indirect) >> Quinoneimines OR SN1 OR
SN1 >> Alkylation after metabolically formed carbenium ion species OR
SN1 >> Alkylation after metabolically formed carbenium ion species >>
Polycyclic Aromatic Hydrocarbon Derivatives OR SN1 >> Nucleophilic
attack after diazonium or carbenium ion formation OR SN1 >> Nucleophilic
attack after diazonium or carbenium ion formation >> Nitroarenes with
Other Active Groups 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 metabolic nitrenium ion formation >>
Single-Ring Substituted Primary Aromatic Amines OR SN1 >> Nucleophilic
attack after reduction and nitrenium ion formation OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Fused-Ring Nitroaromatics OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Nitroaniline Derivatives OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Nitroarenes with Other Active Groups 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 >> Polynitroarenes 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 SN2 OR SN2 >> Acylation involving a leaving group
OR SN2 >> Acylation involving a leaving group >> Geminal
Polyhaloalkane Derivatives 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 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 after P450-mediated metabolic activation OR
SN2 >> Alkylation, direct acting epoxides and related after
P450-mediated metabolic activation >> Polycyclic Aromatic Hydrocarbon
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 >>
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 >> 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 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 attack on activated
carbon Csp3 or Csp2 OR SN2 >> SN2 attack on activated carbon Csp3 or
Csp2 >> Nitroarenes with Other Active Groups by DNA binding by OASIS
v.1.3
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >>
Isocyanates and Isothiocyanates OR Acylation >> Isocyanates and
Isothiocyanates >> Isothiocyanates OR Acylation >> P450 Mediated
Activation to Isocyanates or Isothiocyanates OR Acylation >> P450
Mediated Activation to Isocyanates or Isothiocyanates >>
Benzylamines-Acylation OR 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 >> 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 Mono-aldehydes OR
Schiff base formers >> Chemicals Activated by P450 to Mono-aldehydes >>
Benzylamines-Schiff base OR Schiff base formers >> Direct Acting Schiff
Base Formers OR Schiff base formers >> Direct Acting Schiff Base Formers
>> Alpha-beta-dicarbonyl OR SN1 OR SN1 >> Nitrenium Ion formation OR SN1
>> Nitrenium Ion formation >> Aromatic azo OR SN1 >> Nitrenium Ion
formation >> Aromatic nitro OR SN1 >> Nitrenium Ion formation >> Primary
aromatic amine OR SN2 OR SN2 >> SN2 at an sp3 Carbon atom OR SN2 >> SN2
at an sp3 Carbon atom >> Aliphatic halides by DNA binding by OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Non binder, non cyclic structure
by Estrogen Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Moderate binder, NH2 group OR
Moderate binder, OH grooup OR Non binder, impaired OH or NH2 group OR
Non binder, without OH or NH2 group OR Weak binder, NH2 group OR Weak
binder, OH group by Estrogen Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Halogens AND Metalloids AND
Non-Metals by Groups of elements
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Alkali Earth by Groups of
elements
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 14
- Metalloids Si,Ge AND Group 15 - Nitrogen N AND Group 16 - Oxygen O AND
Group 17 - Halogens Cl AND Group 17 - Halogens F,Cl,Br,I,At by Chemical
elements
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Group 16 - Sulfur S OR Group 17
- Halogens Br by Chemical elements
Domain
logical expression index: "n"
Similarity
boundary:Target:
CCCCCCCCCCCCCCCCCCN{+}(C)(C)(.Cl{-})CCC[Si](OC)(OC)OC
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "o"
Similarity
boundary:Target:
CCCCCCCCCCCCCCCCCCN{+}(C)(C)(.Cl{-})CCC[Si](OC)(OC)OC
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "p"
Similarity
boundary:Target:
CCCCCCCCCCCCCCCCCCN{+}(C)(C)(.Cl{-})CCC[Si](OC)(OC)OC
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 4.02
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 5.15
Description of key information
The predicted data from QSAR Toolbox version 3.4 suggests the Inhibition growth concentration (IGC50) for the substance N,N-dimethyl-N-[3-(trimethoxysilyl)propyl]octadecan-1-aminium chloride (CAS no. 27668-52-6) was estimated to be 66.943763733 mg/l on micro organism Tetrahymena pyriformis on the basis of growth inhibition effect in static fresh water.
Key value for chemical safety assessment
Additional information
The predicted data from QSAR Toolbox version 3.4 suggests the Inhibition growth concentration (IGC50) for the substance N,N-dimethyl-N-[3-(trimethoxysilyl)propyl]octadecan-1-aminium chloride (CAS no. 27668-52-6) was estimated to be 66.943763733 mg/l on micro organism Tetrahymena pyriformis on the basis of growth inhibition effect in static fresh water.As substance is non readily bio degradable it may concern for toxicity to aquatic micro organism.
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.