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Short-term toxicity to aquatic invertebrates

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Reference
Endpoint:
short-term toxicity to aquatic invertebrates
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
Guideline:
other: Estimated data
Principles of method if other than guideline:
Predicted 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
Vehicle:
not specified
Test organisms (species):
Daphnia magna
Details on test organisms:
- Common name: Water flea
Test type:
static
Water media type:
freshwater
Total exposure duration:
48 h
Nominal and measured concentrations:
Estimated data
Reference substance (positive control):
not specified
Key result
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
105.648 mg/L
Nominal / measured:
estimated
Conc. based on:
not specified
Basis for effect:
other: Intoxication
Remarks on result:
other: Other details not known
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 "k" )  and "l" )  and "m" )  and ("n" and ( not "o") )  )  and ("p" and ( not "q") )  )  and ("r" and ( not "s") )  )  and "t" )  and "u" )  and ("v" and ( not "w") )  )  and "x" )  and ("y" and "z" )  )

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 Non binder, without OH or NH2 group by Estrogen Receptor Binding

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Non binder, non cyclic structure by Estrogen Receptor Binding

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, MW>500 OR Strong binder, OH group OR Very strong binder, OH group OR Weak binder, OH group by Estrogen Receptor Binding

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as No superfragment by Superfragments ONLY

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as No superfragment by Superfragments ONLY

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as No superfragment by Superfragments ONLY

Domain logical expression index: "m"

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: "n"

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

Domain logical expression index: "o"

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

Domain logical expression index: "p"

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

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Neutral Organics by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "r"

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

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as Triazoles (Non-Fused) by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as Very fast by Bioaccumulation - metabolism half-lives ONLY

Domain logical expression index: "u"

Referential boundary: The target chemical should be classified as Very fast by Bioaccumulation - metabolism half-lives ONLY

Domain logical expression index: "v"

Referential boundary: The target chemical should be classified as Aliphatic alcohol  [-OH] AND Aromatic ether  [-O-aromatic carbon] AND Aromatic-CH2 AND Aromatic-H AND Methyl  [-CH3] by Biodegradation fragments (BioWIN MITI)

Domain logical expression index: "w"

Referential boundary: The target chemical should be classified as Aliphatic ether  [C-O-C] by Biodegradation fragments (BioWIN MITI)

Domain logical expression index: "x"

Similarity boundary:Target: COc1ccccc1CO
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "y"

Parametric boundary:The target chemical should have a value of log Kow which is >= -1.54

Domain logical expression index: "z"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.99

Validity criteria fulfilled:
not specified
Conclusions:
Based on the intoxication of daphnia magna the EC50 value was estimated to be 105.647 mg/l when 2-Methoxybenzyl alcohol exposed to Daphnia magna for 48 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 Daphnia magna predicted for 2-Methoxybenzyl alcohol (612-16-8). Based on the intoxication of daphnia magna the EC50 value was estimated to be105.647 mg/l when 2-Methoxybenzyl alcohol exposed to Daphnia magna for 48 hrs. Based on this value it can be concluded that the substance 2-Methoxybenzyl alcoholis 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 Daphnia magna predicted for 2-Methoxybenzyl alcohol (612-16-8). Based on the intoxication of daphnia magna the EC50 value was estimated to be105.647 mg/l when 2-Methoxybenzyl alcohol exposed to Daphnia magna for 48 hrs. Based on this value it can be concluded that the substance 2-Methoxybenzyl alcoholis considered to not toxic to aquatic environment as per the criteria mentioned in CLP regulation. 

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates
Effect concentration:
105.647 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 disodium 2-Methoxybenzyl alcohol (612-16-8) on the growth of invertebrates. 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 Daphnia magna predicted for 2-Methoxybenzyl alcohol (612-16-8). Based on the intoxication of daphnia magna the EC50 value was estimated to be105.647 mg/l when 2-Methoxybenzyl alcohol exposed to Daphnia magna for 48 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 by EPI suite, ECOSAR version 1.1, on the basis of similarity of structure to chemicals for which the aquatic toxicity has been previously measured by structure-activity relationships (SARs) program, the LC 50 value for short term toxicity to aquatic invertebrates was predicted. On the basis of this program, the LC 50 value for short term toxicity to aquatic invertebrates was predicted to be 341.205 mg/l for 2-Methoxybenzyl alcohol in 48 hrs. Based on this value it can be concluded that the substance 2-Methoxybenzyl alcohol is considered to be not toxic to aquatic environment and cannot be classified as per the criteria mentioned in CLP regulation.

 

In the third experimental weight of evidence study for the RA chemical (98-85-1) ABITEC 2016, Determination of the inhibition of the mobility of daphnids was carried out with the substance 1-phenylethanol according to OECD Guideline 202. The test substance was tested at the limit concentration 100 mg/L. After the exposure of 48hrs to daphnia magna only 4% Daphnia were immobilised at the end of the test. Based on the mortality of daphnia magna due to the exposure of chemical 1-phenylethanol, the inhibitory concentration was 100 mg/l at which only 4% inhibition was observed. Thus median effective concentration (EC50) for the test substance, 1-phenylethanol, in Daphnia magna was determined to be > 100 mg/L for 50% immobilisation effects. This value indicates that the substance is not likely to be hazardous to aquatic invertebrates 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 invertebrates (daphnia magna). Test was conducted according to the OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test). Total 48hrs of exposure of chemical was given to the daphnia species. Test was performed in the static system. After the exposure of chemical EC50 was calculated. Based on the immobility of daphnia species, due to the exposure of chemical Benzyl alcohol for 48hrs the EC50 was 230 mg/l. Based on the EC50, it can be concluded that the chemical Benzyl alcohol was consider to be nontoxic and can be consider to be not classified as per the CLP classification criteria.

 

 

Similarly in the fifth weight of evidence study for the read across chemical α-hydroxy-o-tolyl β-D-glucopyranoside (138-52-3) from j-check, 2017 Study was conducted to determine the toxic nature of chemical α-hydroxy-o-tolyl β-D-glucopyranoside on the growth and mobility of aquatic invertebrates. Test was conducted according to the OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test). Total 48hrs of exposure of chemical was given to the daphnia species. Test was performed in the static system. After the exposure of chemical EC50 was calculated. Based on the immobility of test organism, due to the exposure of chemical α-hydroxy-o-tolyl β-D-glucopyranoside for 48hrs the EC50 was > 5000 mg/l. Based on the EC50, it can be concluded that the chemical α-hydroxy-o-tolyl β-D-glucopyranoside was consider to be 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 disodium 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.