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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.3.3 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 test material :Sulfoacetic acid
- Molecular formula: C2H4O5S
- Molecular weight : 140.115g/mole
- Substance type:organic
- Physical state:solid
- SMILES:OC(=O)CS(O)(=O)=O
Test organisms (species):
Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum)
Test type:
static
Water media type:
freshwater
Total exposure duration:
72 h
Key result
Duration:
72 h
Dose descriptor:
EC50
Effect conc.:
155.5 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 9 nearest neighbours
Domain  logical expression:Result: In Domain

((((((((((("a" or "b" or "c" or "d" or "e" or "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" )  and "q" )  and ("r" and ( not "s") )  )  and "t" )  and ("u" and "v" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Anionic Surfactants by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Carboxylic acid AND Sulfonic acid by Organic Functional groups

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Carboxylic acid OR Sulfonic acid by Organic Functional groups ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Carboxylic acid AND Overlapping groups AND Sulfonic acid by Organic Functional groups (nested)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Acid, aliphatic attach [-COOH] OR Alcohol, olefinic attach [-OH] OR Aliphatic Carbon [CH] OR Aliphatic Carbon [-CH2-] OR Carbonyl, aliphatic attach [-C(=O)-] OR Hydroxy, sulfur attach [-OH] OR Miscellaneous sulfide (=S) or oxide (=O) OR Olefinic carbon [=CH- or =C<] OR Suflur {v+4} or {v+6} OR Sulfinic acid [-S(=O)OH] OR Sulphonate, aliphatic attach [-SO2-O] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Carbonic acid derivative OR Carboxylic acid OR Carboxylic acid derivative OR Sulfonic acid OR Sulfonic acid derivative by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.3

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >> Shiff base formation after aldehyde release OR AN2 >> Shiff base formation after aldehyde release >> Specific Acetate Esters 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 SN1 OR SN1 >> Nucleophilic attack after carbenium ion formation OR SN1 >> Nucleophilic attack after carbenium ion formation >> Specific Acetate Esters OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >> Specific Acetate Esters OR SN2 >> DNA alkylation OR SN2 >> DNA alkylation >> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates 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.1.3

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OECD

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Michael addition OR Michael addition >> Polarised Alkenes-Michael addition OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated amides OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated esters 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 >> Aromatic azo by DNA binding by OECD

Domain logical expression index: "k"

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

Domain logical expression index: "l"

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

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules (GSH) by Protein binding potency

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Highly reactive (GSH) OR Highly reactive (GSH) >> Furamates (MA) by Protein binding potency

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Class 5 (Not possible to classify according to these rules) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "p"

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

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Acid, aliphatic attach [-COOH] AND Alcohol, olefinic attach [-OH] AND Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Carbonyl, aliphatic attach [-C(=O)-] AND Hydroxy, sulfur attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] AND Suflur {v+4} or {v+6} AND Sulfinic acid [-S(=O)OH] AND Sulphonate, aliphatic attach [-SO2-O] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as No Data by Ultimate biodeg

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as 1 to 10 days by Ultimate biodeg

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as Biodegrades Fast by Biodeg probability (Biowin 2) ONLY

Domain logical expression index: "u"

Parametric boundary:The target chemical should have a value of log Kow which is >= -4.34

Domain logical expression index: "v"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.86

Conclusions:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the toxicity to Pseudokirchneriella subcapitata for Sulphoacetic acid (Cas no.123-43-1). EC50 value was estimated 155.50 mg/kg bw for Pseudokirchneriella subcapitata. Based on this value it can be concluded that the Sulphoacetic acid (Cas no.123-43-1) is considered to "non-toxic" to the aquatic invertebrates as per the criteria mentioned in CLP regulation.
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 five closest read across substances, the toxicity to Pseudokirchneriella subcapitata for Sulphoacetic acid (Cas no.123-43-1). EC50 value was estimated 155.50 mg/kg bw for Pseudokirchneriella subcapitata. Based on this value it can be concluded that the Sulphoacetic acid (Cas no.123-43-1) is considered to "non-toxic" to the aquatic invertebrates as per the criteria mentioned in CLP regulation.

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 five closest read across substances, the toxicity to Pseudokirchneriella subcapitata for Sulphoacetic acid (Cas no.123-43-1). EC50 value was estimated 155.50 mg/kg bw for Pseudokirchneriella subcapitata. Based on this value it can be concluded that the Sulphoacetic acid (Cas no.123-43-1) is considered to "non-toxic" to the aquatic invertebrates as per the criteria mentioned in CLP regulation.

Key value for chemical safety assessment

EC50 for freshwater algae:
155.5 mg/L

Additional information

Five studies including predicted data from validated tools and experimental data from secondary source

for toxicity to aquatic algae endpoint of test chemicalSulphoacetic acid(Cas no.123-43-3) with relevant read across which is close to target using log Kow as primary descriptor were

summarised 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 five closest read across substances, the toxicity to Pseudokirchneriella subcapitata for Sulphoacetic acid (Cas no.123-43-1). EC50 value was estimated 155.50 mg/kg bw for Pseudokirchneriella subcapitata. Based on this value it can be concluded that the Sulphoacetic acid (Cas no.123-43-1) is considered to "non-toxic" to the aquatic invertebrates as per the criteria mentioned in CLP regulation.

 

Similar prediction 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 suggestthat the 96 hours EC50 was estimated to be 47764 mg/l on algae for Sulphoacetic acid with growth inhibition effects.

 

Also prediction for target by Danish QSAR database, using the three different models i.e, Battery, Leadscope and SciQSAR within Danish QSAR database, indicates thatUsing Battery algorithm model of Danish QSAR Short-term toxicity to Pseudokirchneriella subcapitata for Sulphoacetic acidestimated to beEC5013510.7mg/L at 72 hrs.

All predicted results for target assisted by experimental data of read across chemical Cerium dioxide (1306-38-3) from TOXICOLOGICAL SCIENCES 2011 suggests that theEffective concentration to 50% of Anabaena sp. Is >100 mg/L at 24 h. On the basis of value obtained it can be concluded that the Cerium dioxide is not toxic to cyanobacterium Anabaena sp.

Another experimental data of read acrossTitanium dioxide (13463-67-7)from Chemical Engineering Journa 2011 indicates that the No observable effect concentration for Chlorella sp. Is 1000 mg/l at which no significant effect were observed.

Thus based on the effect concentrations which is in the range > 100 mg/l to 47764give the conclusion that test substanceSulphoacetic acid(Cas no.123-43-1) was likely to be non-toxic to aquatic algae at environmentally relevant concentrations and can be considered to be not classified as per the CLP classification criteria.