2-methoxy-5-nitroanilinium chloride

Toxicity to aquatic algae and cyanobacteria

Link to relevant study record(s)

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: 2-methoxy-5-nitroanilinium chloride
- IUPAC name: 2-methoxy-5-nitroanilinium chloride
- Molecular formula: C7H9ClN2O3
- Molecular weight: 204.6121g/mol
- Smiles: Cl.COc1ccc(cc1N)[N+](=O)[O-]
- Inchl: 1S/C7H8N2O3.ClH/c1-12-7-3-2-5(9(10)11)4-6(7)8;/h2-4H,8H2,1H3;1H
- Substance type: Organic

Analytical monitoring:

not specified

Vehicle:

not specified

Test organisms (species):

Raphidocelis subcapitata (previous names: Pseudokirchneriella 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.:

135.836 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 5 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Radical AND Radical >> Radical mechanism via ROS formation (indirect) AND Radical >> Radical mechanism via ROS formation (indirect) >> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids AND SN1 AND SN1 >> Nucleophilic attack after reduction and nitrenium ion formation AND SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids by DNA binding by OASIS v.1.3

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >> Aromatic nitro by DNA binding by OECD

Domain logical expression index: "c"

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

Domain logical expression index: "d"

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: "e"

Referential boundary: The target chemical should be classified as Not Related to an Existing ECOSAR Class by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "f"

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

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Not Related to an Existing ECOSAR Class by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "h"

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

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Not Related to an Existing ECOSAR Class by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Phenol Amines OR Phenols by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Not Related to an Existing ECOSAR Class by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Phenols, Poly OR Polynitrobenzenes OR SHOULD NOT BE PROFILED by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Aliphatic Amine, primary AND Ammonium salt AND Aryl AND Ether AND Nitrobenzene by Organic Functional groups

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Dianilines by Organic Functional groups

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Aliphatic Amine, primary AND Ammonium salt AND Aryl AND Ether AND Nitrobenzene by Organic Functional groups

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Urea derivatives by Organic Functional groups

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Aliphatic Amine, primary AND Ammonium salt AND Aryl AND Ether AND Nitrobenzene by Organic Functional groups

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as Pyridine by Organic Functional groups

Domain logical expression index: "s"

Parametric boundary:The target chemical should have a value of log Kow which is >= -3.13

Domain logical expression index: "t"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.404

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 aquatic algae was predicted 2-methoxy-5-nitroanilinium chloride (CAS: 67827-72-9). EC50 growth rate value was estimated to be 135.836 mg/l for Pseudokirchneriella subcapitata for 72 hrs duration. It was concluded that 2-methoxy-5-nitroanilinium chloride (CAS: 67827-72-9) 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 aquatic algae was predicted 2-methoxy-5-nitroanilinium chloride (CAS: 67827-72-9). EC50 growth rate value was estimated to be 135.836 mg/l for Pseudokirchneriella subcapitata for 72 hrs duration. It was concluded that 2-methoxy-5-nitroanilinium chloride (CAS: 67827-72-9) 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 aquatic algae was predicted 2-methoxy-5-nitroanilinium chloride (CAS: 67827-72-9). EC50 growth rate value was estimated to be 135.836 mg/l for Pseudokirchneriella subcapitata for 72 hrs duration. It was concluded that 2-methoxy-5-nitroanilinium chloride (CAS: 67827-72-9) was likely to be not toxic to aquatic algae.

Key value for chemical safety assessment

EC50 for freshwater algae:

135.836 mg/L

Additional information

Following studies of target chemical and structurally similar read across includes predicted data and experimental data to conclude the toxicity extent of 2-methoxy-5-nitroanilinium chloride (CAS: 67827-72-9) 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 aquatic algae was predicted 2-methoxy-5-nitroanilinium chloride (CAS: 67827-72-9). EC50 growth rate value was estimated to be 135.836 mg/l for Pseudokirchneriella subcapitata for 72 hrs duration. It was concluded that 2-methoxy-5-nitroanilinium chloride (CAS: 67827-72-9) 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 3 – Nitrobenzene sulfonic acid (CAS No. 127-68-4) from the experimental ABITEC lab report 2016, suggests that the Freshwater algal growth inhibition test was carried out on Desmodesmus subspicatus with the substance 3 – Nitrobenzene sulfonic acid according to OECD Guideline 201.

The test substance was dissolved in OECD growth medium and tested at the limit concentration 100 mg/L. Effects on the growth rate of the organism were studied.

The NOEC for the test substance, 3 – Nitrobenzene sulfonic acid, sodium salt, in Desmodesmus subspicatus was determined to be 100 mg/L on the basis of effects on growth rate in a 72 hour study.

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

Thus based on the effect concentrations which is in the range 100 mg/l to 135.836 mg/l give the conclusion that test substance 2-methoxy-5-nitroanilinium chloride (CAS: 67827-72-9) 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.