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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
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:
- Name: 2-Methoxybenzyl alcohol
- Molecular formula: C8H10O2
- Molecular weight: 136.168 mg/l
- Smiles:O(c1c(cccc1)CO)C
- InChI:1S/C8H10O2/c1-10-8-5-3-2-4-7(8)6-9/h2-5,9H,6H2,1H3
- Substance type:Organic
- Physical state:Liquid
Analytical monitoring:
not specified
Details on sampling:
No data available
Vehicle:
not specified
Details on test solutions:
No data available
Test organisms (species):
Desmodesmus subspicatus (previous name: Scenedesmus subspicatus)
Details on test organisms:
No data available
Test type:
static
Water media type:
freshwater
Total exposure duration:
72 h
Test temperature:
23 ± 2 °C
pH:
8
Reference substance (positive control):
not specified
Key result
Duration:
72 h
Dose descriptor:
EC50
Effect conc.:
407.572 mg/L
Nominal / measured:
estimated
Conc. based on:
not specified
Basis for effect:
growth rate
Remarks on result:
other: Nontoxic
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 5 nearest neighbours
Domain  logical expression:Result: In Domain

(((((((("a" or "b" or "c" or "d" or "e" )  and ("f" and ( not "g") )  )  and ("h" and ( not "i") )  )  and ("j" and ( not "k") )  )  and ("l" and ( not "m") )  )  and ("n" and ( not "o") )  )  and ("p" and ( not "q") )  )  and ("r" and "s" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Benzyl Alcohols by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Alcohol AND Alkoxy AND Aryl AND Benzyl AND Ether by Organic Functional groups

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Alkoxy AND Benzyl AND Ether AND Overlapping groups by Organic Functional groups (nested)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aromatic Carbon [C] AND Hydroxy, aliphatic attach [-OH] AND Olefinic carbon [=CH- or =C<] AND Oxygen, one aromatic attach [-O-] by Organic functional groups (US EPA)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Alcohol AND Alkylarylether AND Aromatic compound AND Ether AND Hydroxy compound AND Primary alcohol by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.4

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as AN2 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 Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> DNA Intercalators with Carboxamide and Aminoalkylamine Side Chain OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines OR SN1 OR SN1 >> Nucleophilic attack after nitrenium ion formation OR SN1 >> Nucleophilic attack after nitrenium ion formation >> Single-Ring Substituted Primary Aromatic Amines OR SN2 OR SN2 >> Alkylation, ring opening SN2 reaction OR SN2 >> Alkylation, ring opening SN2 reaction >> Four- and Five-Membered Lactones by DNA binding by OASIS v.1.4

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Non binder, without OH or NH2 group by Estrogen Receptor Binding

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as 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 by Estrogen Receptor Binding

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Non-Metals by Groups of elements

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Halogens by Groups of elements

Domain logical expression index: "l"

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: "m"

Referential boundary: The target chemical should be classified as Group 15 - Nitrogen N OR Group 16 - Sulfur S by Chemical elements

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Alcohol AND Alkoxy AND Aryl AND Benzyl AND Ether by Organic Functional groups

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Acyloin OR Dihydroxyl group OR Fused carbocyclic aromatic OR Ketone OR Naphtalene by Organic Functional groups

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aromatic Carbon [C] AND Hydroxy, aliphatic attach [-OH] AND Olefinic carbon [=CH- or =C<] AND Oxygen, one aromatic attach [-O-] by Organic functional groups (US EPA)

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Aliphatic Carbon, two phenyl attach [-C-]  by Organic functional groups (US EPA)

Domain logical expression index: "r"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.609

Domain logical expression index: "s"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.52

Validity criteria fulfilled:
not specified
Conclusions:
Based on the growth inhibition of green algae the EC50 value was estimated to be 407.57 mg/l when 2-Methoxybenzyl alcohol exposed to Desmodesmus subspicatus for 72 hrs.
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 five closest read across substances, toxicity on Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) predicted for 2-Methoxybenzyl alcohol (612-16-8). Based on the growth inhibition of green algae the EC50 value was estimated to be 407.57 mg/l when 2-Methoxybenzyl alcohol exposed to Desmodesmus subspicatus for 72 hrs. Based on this value it can be concluded that the substance 2-Methoxybenzyl alcohol is considered to not 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 five closest read across substances, toxicity on Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) predicted for 2-Methoxybenzyl alcohol (612-16-8). Based on the growth inhibition of green algae the EC50 value was estimated to be 407.57 mg/l when 2-Methoxybenzyl alcohol exposed to Desmodesmus subspicatus for 72 hrs. Based on this value it can be concluded that the substance 2-Methoxybenzyl alcohol is considered to not toxic to aquatic environment as per the criteria mentioned in CLP regulation.  

Key value for chemical safety assessment

EC50 for freshwater algae:
407.57 mg/L

Additional information

Based on the various experimental data and prediction data for the target chemical study have been reviewed to determine the toxic nature of 2-Methoxybenzyl alcohol (612-16-8) on the growth of algae. The studies are as mentioned below: 

In the first predicted study for the target chemical 2-Methoxybenzyl alcohol (612-16-8) from QSAR toolbox 2017, study was carried out. Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) predicted for 2-Methoxybenzyl alcohol (612-16-8). Based on the growth inhibition of green algae the EC50 value was estimated to be 407.57 mg/l when 2-Methoxybenzyl alcohol exposed to Desmodesmus subspicatus for 72 hrs. Based on this value it can be concluded that the substance 2-Methoxybenzyl alcohol is considered to not toxic to aquatic environment as per the criteria mentioned in CLP regulation.    

 

Similarly in the second weight of evidence study from EPIsuite, 2017. Based on the prediction done using the EPI Suite ECOSAR version 1.10, the short term toxicity on green algae was predicted for test substance 2-Methoxybenzyl alcohol (612 -16 -8). On the basis of effects observed in a static freshwater system, the effect concentration EC50 value for the substance is estimated to be 184.182 mg/l for green algae for 72hrs duration. Based on this value, it can be concluded that the test chemical 2-Methoxybenzyl alcohol can be considered as non-toxic to green algae at environmentally relevant concentrations and can be considered not-classified as per the CLP classification criteria.    

In the third experimental weight of evidence study for the RA chemical 1-phenylethanol (98-85-1) ABITEC 2016, Freshwater algal growth inhibition test was carried out on Desmodesmus subspicatus with the substance 1-phenylethanol according to OECD Guideline 201. The test substance was dissolved in DMSO and tested at the concentrations 0 and 100 mg/L. Effects on the growth rate of the organism were studied. Based on the growth inhibition of green algae Desmodesmus subspicatus, due to the 1-phenylethanol, the IC1.5 was 100 mg/l. Thus median effective concentration (EC50) for the test substance, 1-phenylethanol, in Desmodesmus subspicatus was determined to be > 100 mg/L. This value indicates that the substance is not likely to be hazardous to aquatic algae as per the CLP criteria.  

Similarly in the fourth weight of evidence study for the read across chemical Benzyl alcohol (100-51-6) from j-check 2017, Study was conducted to determine the toxic nature of chemical Benzyl alcohol on the growth of aquatic green algae. Test was performed according to the OECD Guideline 201 (Alga, Growth Inhibition Test). Green algae exposed for 72hrs with the chemical. Test conducted by the static system. After the exposure of chemical, the effect concentration and no observed effect concentration was measured. Based on the growth rate inhibition of green algae the EC50 and NOEC was 770 mg/l and 310 mg/l. Based on the Area under the growth curved (AUG), the EC50 and NOEC was 500 and 310 mg/l by the exposure of chemical Benzyl alcohol for 72hrs. Thus it was concluded that the chemical was nontoxic and can be consider to be not classified as per the CLP classification criteria.  

Based on the data obtain from various predicted and experimental studies for the toxicity on invertebrates due to the exposure of 2-Methoxybenzyl alcohol (612-16-8) thus it was concluded that the chemical 2-Methoxybenzyl alcohol was consider as nontoxic and can be consider to be not classified as toxic to aquatic invertebrates as per CLP classification criteria.