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Toxicity to aquatic algae and cyanobacteria

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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 3.4 and the QMRF report has been attached.
Qualifier:
according to
Guideline:
other: Estimated data
Version / remarks:
No data available
Deviations:
not specified
Principles of method if other than guideline:
Prediction was done using the OECD QSAR toolbox version 3.4.
GLP compliance:
not specified
Specific details on test material used for the study:
- IUPAC name: 2-phenylethyl 2-hydroxybenzoate
- Common name: Phenethyl salicylate
- Molecular formula: C15H14O3
- Molecular weight : 242.2726 g/mol
- Smiles notation : c1ccc(cc1)CCOC(=O)c2ccccc2O
- InChl: 1S/C15H14O3/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2
- Substance type: Organic
- Physical state: Solid
Analytical monitoring:
not specified
Details on sampling:
No data available
Vehicle:
not specified
Details on test solutions:
No data available
Test organisms (species):
Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum)
Details on test organisms:
No data available
Test type:
static
Water media type:
freshwater
Total exposure duration:
72 h
Remarks on exposure duration:
No data available
Post exposure observation period:
No data available
Hardness:
No data available
Test temperature:
22.8 - 23.2 °C
pH:
8.2-8.5
Dissolved oxygen:
No data available
Salinity:
No data available
Conductivity:
No data available
Nominal and measured concentrations:
No data available
Details on test conditions:
No data available
Reference substance (positive control):
not specified
Key result
Duration:
72 h
Dose descriptor:
EC50
Effect conc.:
2.176 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
growth rate
Remarks on result:
other: estimated data report.
Details on results:
No data available
Results with reference substance (positive control):
No data available
Reported statistics and error estimates:
No data available

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 7 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 ("j" and ( not "k") )  )  and ("l" and "m" )  )

Domain logical expression index: "a"

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

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Michael addition AND Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals AND Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes by DNA binding by OECD

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Strong binder, OH group by Estrogen Receptor Binding

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Acylation AND Acylation >> Acylation involving an activated (glucuronidated) ester group AND Acylation >> Acylation involving an activated (glucuronidated) ester group >> Arenecarboxylic Acid Esters by Protein binding by OASIS v1.4

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 >> Quinones and Trihydroxybenzenes OR AN2 >> Nucleophilic addition reaction with cycloisomerization OR AN2 >> Nucleophilic addition reaction with cycloisomerization >> Hydrazine Derivatives OR AN2 >> Shiff base formation after aldehyde release OR AN2 >> Shiff base formation after aldehyde release >> Specific Acetate Esters OR Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> DNA Intercalators with Carboxamide and Aminoalkylamine Side Chain OR Non-covalent interaction >> DNA intercalation >> Quinones and Trihydroxybenzenes OR Radical 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 via ROS formation (indirect) 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) >> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR Radical >> Radical mechanism via ROS formation (indirect) >> Quinones and Trihydroxybenzenes 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 reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitroaniline Derivatives OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >> Specific Acetate Esters OR SN2 >> Alkylation, direct acting epoxides and related OR SN2 >> Alkylation, direct acting epoxides and related >> Epoxides and Aziridines OR SN2 >> Direct nucleophilic attack on diazonium cation OR SN2 >> Direct nucleophilic attack on diazonium cation >> Hydrazine Derivatives OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters by DNA binding by OASIS v.1.4

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Michael addition AND Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals AND Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes by DNA binding by OECD

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Isocyanates and Isothiocyanates OR Acylation >> Isocyanates and Isothiocyanates >> Isocyanates OR Acylation >> P450 Mediated Activation to Isocyanates or Isothiocyanates OR Acylation >> P450 Mediated Activation to Isocyanates or Isothiocyanates >> Benzylamines-Acylation 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 >> Hydroquinones OR Michael addition >> Polarised Alkenes-Michael addition OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR No alert found OR Schiff base formers OR Schiff base formers >> Direct Acting Schiff Base Formers OR Schiff base formers >> Direct Acting Schiff Base Formers >> Mono aldehydes OR SN1 OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Primary aromatic amine by DNA binding by OECD

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as High (Class III) by Toxic hazard classification by Cramer (original) ONLY

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Not categorized by Repeated dose (HESS)

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Amineptine (Hepatotoxicity) Alert OR Aromatic hydrocarbons (Liver enzyme induction) Rank C OR Tamoxifen (Hepatotoxicity) Alert by Repeated dose (HESS)

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is >= 3.48

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is <= 5.39

Validity criteria fulfilled:
not specified
Conclusions:
EC50 value was estimated to be 3.4957 mg/l for Species Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) for 48 hrs duration when exposed to Phenethyl Salicylate.
Executive summary:

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the seven closest read across substances, the toxicity on Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) was predicted for Target substance Phenethyl Salicylate (87-22-9). EC50 value was estimated to be 3.4957 mg/l for Species Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) for 48 hrs duration when exposed to Phenethyl Salicylate.

Based on this value it can be concluded that the substancePhenethyl Salicylateis considered as toxic to aquatic environment as per the criteria mentioned in CLP regulation. 

Description of key information

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the seven closest read across substances, the toxicity on Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) was predicted for Target substance Phenethyl Salicylate (87-22-9). EC50 value was estimated to be 3.4957 mg/l for Species Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) for 48 hrs duration when exposed to Phenethyl Salicylate.

Based on this value it can be concluded that the substance Phenethyl Salicylate is considered as toxic to aquatic environment as per the criteria mentioned in CLP regulation. 

Key value for chemical safety assessment

EC50 for freshwater algae:
3.496 mg/L

Additional information

Based on the various experimental data and predicted data for the target chemicalPhenethyl Salicylate studyhave been reviewed to determine the toxic nature ofPhenethyl Salicylate. The studies are as mentioned below:

 

In the first weight of evidence study, for Phenethyl Salicylate (87-22-9) 2017. Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the seven closest read across substances, the toxicity on Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) was predicted for Target substance Phenethyl Salicylate (87-22-9). EC50 value was estimated to be 3.4957 mg/l for Species Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) for 48 hrs duration when exposed to Phenethyl Salicylate. Based on this value it can be concluded that the substance Phenethyl Salicylate is considered as toxic to aquatic environment as per the criteria mentioned in CLP regulation.

 

In another weight of evidence study for the for RA chemical Dibenzyl ether (103-50-4) from J-check, 2017 Toxicity of Dibenzyl ether to aquatic algae and cyanobacteria was determined for 72 hrs. Based on the inhibition of growth rate and area under the growth curve of green algae for 72 hrs, the EC50 was 4.1 mg/l, 1.6 mg/l and NOEC was 0.32 mg/l. Based on the EC50 concentration Dibenzyl ether was toxic and can be consider as classified in aquatic chronic category 2 as per CLP classification criteria.

 

In the third weight of evidence study for another RA chemical for benzyl benzoate (118-58-1), 2003 Evaluation of the toxic effect of benzyl salicylate on the growth of freshwater alga, Selenastrum capricornutum. Control and stability sample was also use with the incubation period of 72hrs. Results observed at the interval of 24hrs. An 8.0 mg/L stock solution was prepared by weighing 0.0160 g of test substance into a 2,000 mL Class A glass volumetric flask. Nominal and measured concenyration was taken in the experiment nominal mg/L (control), 0.50, 1.0, 2.0, 4.0, and 8.0 mg/L and Measured: 0.502, 1.01, 1.92, 3.85, and 7.39 mg/L. After the 72hrs exposure the EC50 was 0.735 mg/l, 1.29 mg/l, 0.691 mg/l on the basis of, no of cells/ml, average specific growth rate, and the area under the growth curve. And NOEC was 0.502 mg/l. Based on the EC50 on the basis of average specific growth rate chemical was toxic to algae and can be classified in aquatic chronic 2 category.

 

Similarly data for another RA chemical for Butyl benzyl phthalate (86-58-7) from ecotox databases 2017. Study of inhibition and reduction of Chlorophyll A concentration of Pseudokirchneriella Subcapitata, due to the Butyl benzyl phthalate for 48 hrs. Based on the reduction in chlorophyll concentration the EC50 was 2.71 mg/l. Thus chemical can be consider as toxic and can be consider in aquatic chronic 2 category as per the CLP classification criteria.

 

Thus based on the data for target chemicalPhenethyl Salicylate (87-22-9) from various data bases, Phenethyl Salicylate was consider as toxic at environmentally relevant concentrations and can be classified in aquatic chronic 2 category as per the CLP classification criteria.