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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:
The supporting QMRF report has been attached
Reference:
Composition 0
Qualifier:
according to
Guideline:
other: as mentioned below
Principles of method if other than guideline:
Prediction is done using OECD QSAR Toolbox version 3.3 with logKow as the primary descriptor.
GLP compliance:
not specified
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material : 3-Bromoquinoline
- Molecular formula : C9H6BrN
- Molecular weight : 208.057 g/mol
- Smiles notation : c12c(ncc(c1)Br)cccc2
- InChl : 1S/C9H6BrN/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H
- Substance type: Organic
- Physical state: Liquid
Analytical monitoring:
not specified
Vehicle:
not specified
Test organisms (species):
Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum)
Test type:
static
Water media type:
freshwater
Total exposure duration:
72 h
Reference substance (positive control):
not specified
Key result
Duration:
72 h
Dose descriptor:
EC50
Effect conc.:
128.843 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
growth rate

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" )  and ("d" and ( not "e") )  )  and ("f" and ( not "g") )  )  and ("h" and ( not "i") )  )  and "j" )  and ("k" and ( not "l") )  )  and ("m" and ( not "n") )  )  and ("o" and ( not "p") )  )  and ("q" and ( not "r") )  )  and ("s" and ( not "t") )  )  and ("u" and ( not "v") )  )  and ("w" and "x" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as SN2 AND SN2 >> Direct acting epoxides formed after metabolic activation AND SN2 >> Direct acting epoxides formed after metabolic activation >> Quinoline Derivatives AND SN2 >> SN2 at an activated carbon atom AND SN2 >> SN2 at an activated carbon atom >> Quinoline Derivatives by DNA binding by OASIS v.1.3

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Class 2 (less inert compounds) by Acute aquatic toxicity classification by Verhaar (Modified)

Domain logical expression index: "c"

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

Domain logical expression index: "d"

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: "e"

Referential boundary: The target chemical should be classified as Low reactive OR Low reactive >> N-substituted aromatic amides OR Moderate reactive OR Moderate reactive >> Activated 1,3,5-triazine derivatives OR Moderate reactive >> Glycidyl ether epoxides by DPRA Cysteine peptide depletion

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, MW>500 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 Strong binder, OH group by Estrogen Receptor Binding

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Basesurface narcotics by Acute aquatic toxicity MOA by OASIS ONLY

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Aromatic bromide   [-Br] AND Aromatic-H AND Number of fused 6-carbon aromatic rings by Bioaccumulation - metabolism alerts

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Aromatic-CH3 by Bioaccumulation - metabolism alerts

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Aromatic bromide   [-Br] AND Aromatic-H AND Number of fused 6-carbon aromatic rings by Bioaccumulation - metabolism alerts

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Aromatic-CH by Bioaccumulation - metabolism alerts

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Aromatic bromide   [-Br] AND Aromatic-H AND Number of fused 6-carbon aromatic rings by Bioaccumulation - metabolism alerts

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Aromatic chloride   [-CL] by Bioaccumulation - metabolism alerts

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Aromatic bromide   [-Br] AND Aromatic-H AND Number of fused 6-carbon aromatic rings by Bioaccumulation - metabolism alerts

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as Biphenyl OR Carbon with 4 single bonds & no hydrogens by Bioaccumulation - metabolism alerts

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as Aromatic bromide   [-Br] AND Aromatic-H AND Number of fused 6-carbon aromatic rings by Bioaccumulation - metabolism alerts

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as -CH2-  [linear] by Bioaccumulation - metabolism alerts

Domain logical expression index: "u"

Referential boundary: The target chemical should be classified as Aromatic heterocyclic halide AND Aryl halide AND Overlapping groups AND Quinoline/ Isoquinoline by Organic Functional groups (nested)

Domain logical expression index: "v"

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

Domain logical expression index: "w"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.237

Domain logical expression index: "x"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.42

Validity criteria fulfilled:
not specified
Conclusions:
The median Effective concentration (EC50) value for 3-Bromoquinoline on Pseudokirchneriella subcapitata in a 72 hour study was estimated to be 129 mg/L on the basis of effects on growth rate.
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 3-Bromoquinoline (CAS no. 5332 -24 -1). EC50 value was estimated to be 129 mg/l for Pseudokirchneriella subcapitata for 72 h duration. Based on this value it can be concluded that the substance 3-Bromoquinoline is considered to be non-toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.

Description of key information

Using the OECD QSAR toolbox version 3.3 (2017) 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 3-Bromoquinoline (CAS no. 5332 -24 -1). EC50 value was estimated to be 129 mg/l for Pseudokirchneriella subcapitata for 72 h duration. Based on this value it can be concluded that the substance 3-Bromoquinoline is considered to be non-toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.

Key value for chemical safety assessment

EC50/LC50 for freshwater algae:
129 mg/L

Additional information

Predicted data for the target chemical 3-Bromoquinoline (CAS No. 5332-24-1) and various supporting weight of evidence studies for its closest read across substances with logKow as the primary descriptorwere reviewed for toxicity to aquatic algae and cyanobacteria endpoint to summarize the following information:

 

Short term toxicity on aquatic algae and cyanobacteria of target chemical3-Bromoquinoline (CAS No. 5332-24-1) is predicted using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances (2017).On the basis of effects observed in a static freshwater system, the effect concentration EC50 value for the substance is estimated to be 129 mg/l for Pseudokirchneriella subcapitata for 72 duration. Based on this value it can be concluded that the substance 3-Bromoquinoline is considered to be non-toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.

 

In a supporting weight of evidence study from authoritative database (J-CHECK, 2017) of the read across chemical Benzoic acid, 4-hydroxy-. methyl ester (CAS no. 99-76-3), short term toxicity to green algae study was carried out for 72 hrs. The study was performed according to OECD Guideline 201 (Alga, Growth Inhibition Test).The study was based on the effects of the read across compound Benzoic acid, 4-hydroxy-. methyl ester on green algae in a static fresh water system. Based on effect on growth rate of the test organism green algae, the 72 hr EC50 and NOEC value was determined to be 56 and 17 mg/l, respectively and on the basis of AUG, the 72 hr EC50 and NOEC value was determined to be 30 and 17 mg/l, respectively. Thus, based on the EC50 value, it can be concluded that the substance Benzoic acid, 4-hydroxy-. methyl ester can be considered as toxic to aquatic organisms. Since the chemical is readily biodegradable in nature, chemical Benzoic acid, 4-hydroxy-. methyl ester can be considered as non-toxic to aquatic organisms and thus can be considered to be not classified as per the CLP classification criteria.

 

For the read across chemical 1-Hydroxy-3-amino-benzene (CAS no. 591-27-5), short term toxicity to green algae study was carried out for 72 hrs. The study was based on the effects of the read across compound 1-Hydroxy-3-amino-benzene on green algae in a static fresh water system. Based on effect on growth rate of the test organism green algae, the 72 hr EC50 and NOEC value was determined to be 160 and 25 mg/l, respectively and on the basis of biomass and areas under the growth curves, the 72 hr EC50 and NOEC value was determined to be 62 and 25 mg/l, respectively. Thus, based on the EC50 value (160 mg/l), it can be concluded that the substance 1-Hydroxy-3-amino-benzene can be considered as non-toxic to aquatic organisms and thus can be considered to be not classified as per the CLP classification criteria.

 

Thus, based on the overall reported results for target chemical3-Bromoquinoline(OECD QSAR toolbox version 3.3, 2017) and for its read across substance (from authoritative database J-CHECK), it can be concluded that the test substance 3-Bromoquinoline can be considered as non-toxic to aquatic environment and can be considered to be notclassified as per the CLP classification criteria.