Cinnamyl propionate

Toxicity to aquatic algae and cyanobacteria

Link to relevant study record(s)

Reference

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: Predicted data

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.

GLP compliance:

not specified

Specific details on test material used for the study:

Name of the test chemical:3-phenylprop-2-en-1-yl propionate, Cinnamyl propionate
Molecular Formula: C12H14O2
Molecular Weight: 190.241 g/mol
InChI: 1S/C12H14O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-9H,2,10H2,1H3/b9-6+
Substance Type: Organic
Physical State: Liquid

Analytical monitoring:

no

Vehicle:

no

Test organisms (species):

Desmodesmus subspicatus (previous name: Scenedesmus subspicatus)

Test type:

static

Water media type:

freshwater

Limit test:

no

Total exposure duration:

72 h

Key result

Duration:

72 h

Dose descriptor:

EC50

Effect conc.:

109.04 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

growth rate

Remarks on result:

other: not toxic

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" or "e" )  and "f" )  and ("g" and ( not "h") )  )  and ("i" and ( not "j") )  )  and ("k" and ( not "l") )  )  and ("m" and ( not "n") )  )  and ("o" and "p" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Esters (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as SN2 AND SN2 >> SN2 Reaction at a sp3 carbon atom AND SN2 >> SN2 Reaction at a sp3 carbon atom >> Activated alkyl esters and thioesters  by Protein binding by OASIS v1.3

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as SN2 AND SN2 >> SN2 reaction at sp3 carbon atom AND SN2 >> SN2 reaction at sp3 carbon atom >> Allyl acetates and related chemicals by Protein binding by OECD

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Class 3 (unspecific reactivity) by Acute aquatic toxicity classification by Verhaar (Modified)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Esters AND Vinyl/Allyl Esters by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Class 3 (unspecific reactivity) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Esters AND Vinyl/Allyl Esters by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Acid Halides OR Acid moiety OR Acrylates OR Aldehydes (Mono) OR Aliphatic Amines OR Amides OR Anilines (Unhindered) OR Benzyl Alcohols OR Benzyl Nitriles OR Carbonyl Ureas OR Epoxides, mono OR Halo Acids OR Halo Alcohols OR Halo Ester OR Haloacetamides OR Hydrazines OR Hydroquinones OR Imidazoles OR Methacrylates OR Neutral Organics OR Not Related to an Existing ECOSAR Class OR Phenols OR Phenols, Poly OR Polynitrophenols OR Propargyl Alcohol-hindered OR Surfactants-Nonionic OR Thiols and Mercaptans OR Triazoles (Non-Fused) OR Vinyl/Allyl Alcohols OR Vinyl/Allyl Aldehydes OR Vinyl/Allyl Ethers OR Vinyl/Allyl Ketones by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as No alert found by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Alkyl (C<5) or benzyl ester of sulphonic or phosphonic acid (Genotox) OR Benzenesulfonic ethers, methylation (Nongenotox) OR Halogenated benzene (Nongenotox) OR Phtalate (or buthyl) diesters and monoesters (Nongenotox) OR Structural alert for genotoxic carcinogenicity OR Structural alert for nongenotoxic carcinogenicity OR Substituted n-alkylcarboxylic acids (Nongenotox) by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as (!Undefined)Group All Lipid Solubility < 0.01 g/kg by Eye irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as (!Undefined)Group CN Lipid Solubility < 0.4 g/kg OR Group C Aqueous Solubility < 0.0005 g/L OR Group C Melting Point > 55 C by Eye irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Alkene AND Allyl AND Aryl AND Carboxylic acid ester by Organic Functional groups

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Alkane branched with quaternary carbon by Organic Functional groups

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.366

Domain logical expression index: "p"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.54

Conclusions:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on algae was predicted 3-phenylprop-2-en-1-yl propionate (CAS: 103-56-0) Effect concentration i.e EC50 value was estimated to be 109.04 mg/l for Scenedesmus sp. for 72 hrs duration. It was concluded that the 3-phenylprop-2-en-1-yl propionate (CAS: 103-56-0) was likely to be not toxic to aquatic algae, hence it can be considered to be “not Classified” as per the CLP classification criteria for aquatic environment.

Executive summary:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on algae was predicted 3-phenylprop-2-en-1-yl propionate (CAS: 103-56-0) Effect concentration i.e EC50 value was estimated to be 109.04  mg/l for Scenedesmus sp. for 72 hrs duration. It was concluded that the 3-phenylprop-2-en-1-yl propionate (CAS: 103-56-0) was likely to be not toxic to aquatic algae, hence it can be considered to be “not Classified” as per the CLP classification criteria for aquatic environment.

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 closest read across substances, the toxicity on algae was predicted 3-phenylprop-2-en-1-yl propionate (CAS: 103-56-0) Effect concentration i.e EC50 value was estimated to be 109.04  mg/l for Scenedesmus sp. for 72 hrs duration. It was concluded that the 3-phenylprop-2-en-1-yl propionate (CAS: 103-56-0) was likely to be not toxic to aquatic algae, hence it can be considered to be “not Classified” as per the CLP classification criteria for aquatic environment.

Key value for chemical safety assessment

EC50 for freshwater algae:

109.04 mg/L

Additional information

Following three studies available for target chemical and read across chemical includes predicted data and experimental data to conclude the aquatic invertebrate the toxicity of 3-phenylprop-2-en-1-yl propionate (CAS: 103-56-0) 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 closest read across substances, the toxicity on algae was predicted 3-phenylprop-2-en-1-yl propionate (CAS: 103-56-0) Effect concentration i.e EC50 value was estimated to be 109.04  mg/l for Scenedesmus sp. for 72 hrs duration. It was concluded that the 3-phenylprop-2-en-1-yl propionate (CAS: 103-56-0) was likely to be not toxic to aquatic algae, hence it can be considered to be “not Classified” as per the CLP classification criteria for aquatic environment.

The above predicted data is supported by the experimental data of read acoss Benzene-1,2,4-tricarboxylic acid 1,2-anhydride(CAS:552-30-7) indicates that The effective concentration 50% EC50 to Scenedesmus subspicatus at 96h is > 1000 mg/l. It can be concluded that the Benzene-1,2,4-tricarboxylic acid 1,2-anhydride is not toxic to the aquatic environment.

Similar experimental study is availabe for another read across Methyl acetate (CAS: 79 -20 -9) from EUROPEAN COMMISSION – European Chemicals Bureau, sussegts that The effective concentration EC50 to 50% of Scenedesmus subspicatus at 72 hour(s) is > 120 mg/l. considering the growth rate effect as a measurement. It can be concluded that the Methyl acetate is not toxic to the aquatic environment.

Thus based on the effect concentrations which is in the range 109.04 mg/l to >1000 mg/l give the conclusion that test substance 3-phenylprop-2-en-1-yl propionate (CAS: 103-56-0) was likely to be not toxic to aquatic algae at environmentally relevant concentrations and can be considered to be“not classified”as per the CLP classification criteria.