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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:
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:
IUPAC name: 2-chlorobenzene-1,4-diammonium sulphate
Molecular formula: C6H7ClN2.xH2O4S
Molecular weight:240.6661
substance type: organic
physical state: light grey colored solid powder.
InChI:1S/C6H7ClN2.H2O4S/c7-5-3-4(8)1-2-6(5)9;1-5(2,3)4/h1-3H,8-9H2;(H2,1,2,3,4)
Smiles:S(=O)(=O)(O)O.c1(c(ccc(c1)N)N)Cl
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
Key result
Duration:
72 h
Dose descriptor:
EC50
Effect conc.:
109.835 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
growth rate
Remarks on result:
other: not toxic

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 6 nearest neighbours
Domain  logical expression:Result: In Domain

((((("a" or "b" or "c" or "d" or "e" )  and "f" )  and ("g" and ( not "h") )  )  and ("i" and ( not "j") )  )  and ("k" and "l" )  )

Domain logical expression index: "a"

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

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as 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 metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Single-Ring Substituted Primary Aromatic Amines by DNA binding by OASIS v.1.3 ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as SN1 OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Primary aromatic amine by DNA binding by OECD ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Weak binder, NH2 group by Estrogen Receptor Binding

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Anilines (amino-para) OR Anilines (Unhindered) OR Inorganic Compound by Aquatic toxicity classification by ECOSAR ONLY

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as No alert found AND Radical AND Radical >> Radical mechanism via ROS formation (indirect) AND Radical >> Radical mechanism via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines AND SN1 AND SN1 >> Nucleophilic attack after metabolic nitrenium ion formation AND SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Single-Ring Substituted Primary Aromatic Amines by DNA binding by OASIS v.1.3 ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Aliphatic Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C] AND Chlorine, aromatic attach [-Cl] AND Chlorine, olefinic attach [-Cl] 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 Sulfate, linear [-O-SO2-O-] AND Sulfinic acid [-S(=O)OH] AND Sulfite, linear [-OS(=O)O-] AND Sulfonic [SO2(-OH)-O] by Organic functional groups (US EPA)

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Halogen, nitrogen attach by Organic functional groups (US EPA)

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Anilines (Hemolytic anemia with methemoglobinemia) Rank A AND Anilines (Hepatotoxicity) Rank C AND Not categorized by Repeated dose (HESS)

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as 3-Methylcholantrene (Hepatotoxicity) Alert OR Thiocarbamates/Sulfides (Hepatotoxicity) No rank by Repeated dose (HESS)

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of log Kow which is >= -1.24

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.53

Conclusions:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to algae was predicted 2-chlorobenzene-1,4-diammonium sulphate (CAS: 6219-71-2). EC50 Growth value value was estimated to be 109.835mg/l for Pseudokirchneriella subcapitata for 72 hrs duration. It was concluded that 2-chlorobenzene-1,4-diammonium sulphate (CAS: 6219-71-2) was likely to be not toxic to aquatic algae.
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 closest read across substances, the toxicity to algae was predicted 2-chlorobenzene-1,4-diammonium sulphate (CAS:  6219-71-2). EC50  Growth value value was estimated to be 109.835mg/l for Pseudokirchneriella subcapitata for 72 hrs duration. It was concluded that 2-chlorobenzene-1,4-diammonium sulphate (CAS:  6219-71-2) was likely to be not toxic to aquatic algae

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 closest read across substances, the toxicity to algae was predicted 2-chlorobenzene-1,4-diammonium sulphate (CAS:  6219-71-2). EC50  Growth value value was estimated to be 109.835mg/l for Pseudokirchneriella subcapitata for 72 hrs duration. It was concluded that 2-chlorobenzene-1,4-diammonium sulphate (CAS:  6219-71-2) was likely to be not toxic to aquatic algae.

Key value for chemical safety assessment

EC50 for freshwater algae:
109.835 mg/L

Additional information

Following three studies of target chemical and structurally similar read across includes predicted data and experimental data to conclude the toxicity extent of 2-chlorobenzene-1,4-diammonium sulphate (CAS:  6219-71-2) towards aquatic algae is summarized 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 closest read across substances, the toxicity to algae was predicted 2-chlorobenzene-1,4-diammonium sulphate (CAS:  6219-71-2). EC50  Growth value value was estimated to be 109.835 mg/l for Pseudokirchneriella subcapitata for 72 hrs duration. It was concluded that 2-chlorobenzene-1,4-diammonium sulphate (CAS:  6219-71-2) was likely to be not toxic to aquatic algae.

The above predicted data of target chemical is supported by the experimental study of structurally similar read across 4-amino-3- methylbenzenesul- fonic acid (CAS: 98 -33 -9) from the ABITEC Lab report, suggests that the Freshwater algal growth inhibition test was carried out on Desmodesmus subspicatus with the substance 4-amino-3- methylbenzenesul- fonic acid according to OECD Guideline 201.

The test substance was dissolved in OECD growth medium and tested at the concentrations 0, 0, 30, 45, 67, 100, 150 mg/L. Effects on the growth rate of the organism were studied. The median effective concentration (EC50) for the test substance 4-amino-3-methylbenzene- sulfonic acid, in Desmodesmus subspicatus was determined to be 110.6 mg/L

This value indicates that the substance is likely to be non-hazardous to aquatic algae and cannot be classified as per the CLP criteria.

Similar supporting experimental study for the structurally similar read across 1,3-Phenylenediamine-4-sulfonic Acid (CAS: 88 -63 -1) from the ABITEC Lab report 2017, also suggests that the Freshwater algal growth inhibition test was carried out on Desmodesmus subspicatus with the substance 1,3-Phenylenediamine-4-sulfonic Acid according to OECD Guideline 201. The stock solution 150 mg/l was prepared by dissolving light brown powder in OECD growth medium. The solution was kept in ultrasonic bath for 20 min. Test solutions of required concentration were prepared by mixing the stock solution of the test sample with OECD growth medium and inoculum culture. Sample tested at the concentrations 0, 0, 30, 45, 67, 100 and 150 mg/L. Test performed by the static system for 72hrs of exposure period. Effects on the growth rate of the organism were studied.

The median effective concentration (ErC50) for the test substance 1,3-Phenylenediamine-4-sulfonic Acid, in Desmodesmus subspicatus was determined to be 110 mg/L on the basis of effects on growth rate in a 72 hour study. This value indicates that the substance 1,3-Phenylenediamine-4-sulfonic Acid is likely to be non-hazardous to aquatic algae and cannot be classified as toxic as per the CLP classification criteria.

Thus based on the effect concentrations which is in the range 109.835 mg/L to 110 mg/L gives the conclusion that test substance 2-chlorobenzene-1,4-diammonium sulphate (CAS:  6219-71-2) was likely to be not toxic to aquatic algae at environmentally relevant concentrations and can be considered to be “not classified” as per the CLP classification criteria.