Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 217-552-5 | CAS number: 1885-38-7
- 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 aquatic algae and cyanobacteria
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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 from OECD QSAR toolbox version.3.3 and QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: as mentioned below
- Principles of method if other than guideline:
- Prediction was done by using OECD QSAR toolbox v3.3,2017
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): (E)-3-phenylprop-2-enenitrile
- Common name: Cinnamyl nitrile
- Molecular formula: C9H7N
- Molecular weight: 129.161 g/mol
- Smiles notation: N#C\C=C\c1ccccc1
- InChl: 1S/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H/b7-4+
- Substance type: Organic - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Desmodesmus subspicatus (previous name: Scenedesmus subspicatus)
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 72 h
- Test temperature:
- 22.4 - 23.1°C
- pH:
- 7.92 - 8.10
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 197.96 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- growth rate
- Remarks on result:
- other: not toxic
- Validity criteria fulfilled:
- not specified
- Conclusions:
- Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the toxicity to algae was predicted for the target substance (E)-3-phenylprop-2-enenitrile (CAS: 1885-38-7). EC50 Growth value was estimated to be 197.96 mg/l for Desmodesmus subspicatus for 72 hrs duration. It was concluded that (E)-3-phenylprop-2-enenitrile (CAS: 1885-38-7) likely to be not toxic to aquatic algae.
- Executive summary:
Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic algae and cyanobacteria was predicted for target substance(E)-3-phenylprop-2-enenitrile (CAS: 1885-38-7).EC50 value was estimated to be 197.96 mg/l for Desmodesmus subspicatus for 72 h duration. Based on this value it can be concluded that the substance(E)-3-phenylprop-2-enenitrile (CAS: 1885-38-7)is considered to be non-toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
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 (
not "l")
)
)
and "m" )
and "n" )
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and ("s"
and (
not "t")
)
)
and ("u"
and (
not "v")
)
)
and ("w"
and (
not "x")
)
)
and ("y"
and (
not "z")
)
)
and ("aa"
and (
not "ab")
)
)
and ("ac"
and (
not "ad")
)
)
and ("ae"
and (
not "af")
)
)
and ("ag"
and (
not "ah")
)
)
and ("ai"
and "aj" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Alkene AND Aryl AND Nitrile by
Organic Functional groups
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Alkene AND Aryl AND Nitrile AND
Overlapping groups by Organic Functional groups (nested)
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Acetylenic Carbon [#C] AND
Aromatic Carbon [C] 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 Aromatic compound 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 DNA binding by
OASIS v.1.3
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 >> 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 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 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 >> DNA Intercalators with
Carboxamide Side Chain OR Non-covalent interaction >> DNA intercalation
>> Fused-Ring Nitroaromatics OR Non-covalent interaction >> DNA
intercalation >> Quinones OR Radical OR Radical >> Radical mechanism by
ROS formation OR Radical >> Radical mechanism by ROS formation >>
Acridone, Thioxanthone, Xanthone and Phenazine Derivatives OR Radical >>
Radical mechanism via ROS formation (indirect) OR Radical >> Radical
mechanism via ROS formation (indirect) >> Fused-Ring Nitroaromatics OR
Radical >> Radical mechanism via ROS formation (indirect) >> Geminal
Polyhaloalkane 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) >> 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 >> Carbenium ion formation OR
SN1 >> Carbenium ion formation >> Alpha-Haloethers 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 >> 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 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 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 >> Direct
acting epoxides formed after metabolic activation OR SN2 >> Direct
acting epoxides formed after metabolic activation >> Quinoline
Derivatives 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 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: "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 >>
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 esters 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 >> 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 >> Primary
(unsaturated) heterocyclic amine OR SN1 >> Nitrenium Ion formation >>
Primary aromatic amine OR SN1 >> Nitrenium Ion formation >> Tertiary
aromatic amine OR SN1 >> Nitrenium Ion formation >> Unsaturated
heterocyclic azo by DNA binding by OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Not possible to classify
according to these rules by DPRA Lysine peptide depletion
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as High reactive OR High reactive
>> Activated 1,3,5-triazine derivatives OR Low reactive OR Low reactive
>> Activated haloarenes OR Low reactive >> N-substituted aromatic amides
by DPRA Lysine peptide depletion
Domain
logical expression index: "k"
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: "l"
Referential
boundary: The
target chemical should be classified as Low reactive OR Low reactive >>
Sulfanilic acid derivatives by DPRA Cysteine peptide depletion
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as No superfragment by
Superfragments ONLY
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Vinyl/Allyl Nitriles by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Acrylamides by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Vinyl/Allyl Nitriles by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Aliphatic Amines by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Vinyl/Allyl Nitriles by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Anilines (amino-meta) by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Vinyl/Allyl Nitriles by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Esters by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Vinyl/Allyl Nitriles by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Neutral Organics by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Vinyl/Allyl Nitriles by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as Not Related to an Existing
ECOSAR Class by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "aa"
Referential
boundary: The
target chemical should be classified as Vinyl/Allyl Nitriles by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "ab"
Referential
boundary: The
target chemical should be classified as Phenols, Poly by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "ac"
Referential
boundary: The
target chemical should be classified as Vinyl/Allyl Nitriles by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "ad"
Referential
boundary: The
target chemical should be classified as Salt by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "ae"
Referential
boundary: The
target chemical should be classified as Vinyl/Allyl Nitriles by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "af"
Referential
boundary: The
target chemical should be classified as Triazines, Aromatic by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "ag"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "ah"
Referential
boundary: The
target chemical should be classified as Organophosphates (Neurotoxicity)
Rank A by Repeated dose (HESS)
Domain
logical expression index: "ai"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.39
Domain
logical expression index: "aj"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.33
Description of key information
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the toxicity to algae was predicted for the target substance (E)-3-phenylprop-2-enenitrile (CAS: 1885-38-7). EC50 Growth value was estimated to be 197.96 mg/l for Desmodesmus subspicatus for 72 hrs duration. It was concluded that (E)-3-phenylprop-2-enenitrile (CAS: 1885-38-7) likely to be not toxic to aquatic algae.
Key value for chemical safety assessment
- EC50 for freshwater algae:
- 197.96 mg/L
Additional information
Toxicity to aquatic algae and cyanobacteria:
In Toxicity study of aquatic algae and cyanobacteria, prediction was done based on OECD QSAR toolbox for target substance (E)-3-phenylprop-2-enenitrile (1885-38-7),and for different experimental studies available on the structurally similar read across substance Benzaldehyde (100-52-7) and for benzene carboxylic acid (65-85-0). Studies included predicted as well as experimental data to conclude the toxicity extent of (E)-3-phenylprop-2-enenitrile (1885-38-7) towards aquatic algae is summarized as follows:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the toxicity to algae was predicted for the target substance (E)-3-phenylprop-2-enenitrile (CAS: 1885-38-7). EC50 Growth value was estimated to be 197.96 mg/l for Desmodesmus subspicatus for 72 hrs duration. It was concluded that (E)-3-phenylprop-2-enenitrile (CAS: 1885-38-7) likely to be not toxic to aquatic algae.
The above study was further supported by Stratton.G.W et. al. (Environ. Pollut. A.29(1): 71-80,1982) and U. S. Environmental Protection Agency (ECOTOX database, U. S. Environmental Protection Agency, 2017) for the structurally similar read across substance Benzaldehyde (100-52-7). Freshwater algal growth toxicity test was carried out on Anabaena inaequalis with the substance 100-52-7 (Benzaldehyde).The test substance was dissolved in water and test chemical was tested at a minimum of five concentrations ranging from 0 to 100 mg/l and all treatments were replicated five times. Nitrogenase activity was determined for A. inaequalis. The median effective concentration (EC50) for the test substance Benzaldehyde (100-52-7), in Anabaena inaequalis was determined to be >100 mg/L .This value indicates that the substance is likely to be non-hazardous to aquatic algae and cannot be classified as per the CLP criteria.
This is further supported by U. S. Environmental Protection Agency (ECOTOX database, U. S. Environmental Protection Agency, 2017) for the structurally similar read across substance benzene carboxylic acid (65-85-0).Freshwater algal toxicity test was carried out on Green Algae (Chlorococcales) with the substance carboxylic acid (65-85-0) on the basis of effects of Physiology (Assimilation efficiency) .The median effective concentration (EC50) for the test substance carboxylic acid (65-85-0), in Green Algae (Chlorococcales) was determined to be >100 mg/L .This value indicates that the substance is likely to be non-hazardous to aquatic algae and cannot be classified as per the CLP criteria.
Thus based on the effect concentrations which is in the range >100 mg/l to 197.96 mg/l give the conclusion that test substance (E)-3-phenylprop-2-enenitrile (1885-38-7) was likely to be non toxic to aquatic algae at environmentally relevant concentrations and can be considered to be “not classified” as per the CLP classification criteria.
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.