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Ecotoxicological information

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 predicted using OECD QSAR toolbox version 3.3 and QMRF report has been attached
Qualifier:
according to guideline
Guideline:
other: estimated data
Principles of method if other than guideline:
Prediction was done by using OECD QSAR toolbox v3.3
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material: 4-methoxy-2-methyl-N-phenylaniline
- IUPAC name: 4-methoxy-2-methyl-N-phenylaniline
- Molecular formula: C14H15NO
- Molecular weight: 213.279 g/mol
- Smiles: c1(c(cc(cc1)OC)C)Nc1ccccc1
- InChl: 1S/C14H15NO/c1-11-10-13(16-2)8-9-14(11)15-12-6-4-3-5-7-12/h3-10,15H,1-2H3
- Substance type: Organic
Analytical monitoring:
not specified
Details on sampling:
No data available
Vehicle:
not specified
Details on test solutions:
No data available
Test organisms (species):
Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum)
Details on test organisms:
No data available
Test type:
static
Water media type:
freshwater
Limit test:
no
Total exposure duration:
72 h
Key result
Duration:
72 h
Dose descriptor:
EC50
Effect conc.:
11.249 mg/L
Conc. based on:
test mat.
Basis for effect:
growth rate
Remarks on result:
other: No other details

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" )  and ("e" and ( not "f") )  )  and ("g" and ( not "h") )  )  and "i" )  and ("j" and ( not "k") )  )  and ("l" and ( not "m") )  )  and ("n" and ( not "o") )  )  and ("p" and ( not "q") )  )  and ("r" and "s" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Alkylarylether OR Amine OR Aromatic compound OR Ether OR Secondary amine OR Secondary aromatic amine by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] OR Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Aliphatic Nitrogen, two aromatic attach [-N-] OR Aromatic Carbon [C] OR Nitrogen, two or tree olefinic attach [>N-] OR Olefinic carbon [=CH- or =C<] OR Oxygen, one aromatic attach [-O-] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Alkyl arenes OR Aromatic amine OR Ether OR Overlapping groups OR Precursors quinoid compounds by Organic Functional groups (nested) ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Alkyl arenes OR Aromatic amine OR Aryl OR Ether OR Precursors quinoid compounds by Organic Functional groups ONLY

Domain logical expression index: "e"

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

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Michael addition OR Michael addition >> Quinone type compounds OR Michael addition >> Quinone type compounds >> Quinone methides OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines OR Radical >> ROS formation after GSH depletion OR Radical >> ROS formation after GSH depletion >> Quinone methides 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

Domain logical expression index: "g"

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

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Non binder, impaired OH or NH2 group OR Weak binder, NH2 group OR Weak binder, OH group by Estrogen Receptor Binding

Domain logical expression index: "i"

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

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Alkyl substituent on aromatic ring AND Aromatic amine   [-NH2  or  -NH-] AND Aromatic ether  [-O-aromatic carbon] AND Aromatic-CH3 AND Aromatic-H AND Benzene AND Methyl  [-CH3] AND Unsubstituted phenyl group (C6H5-) by Bioaccumulation - metabolism alerts

Domain logical expression index: "k"

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

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Alkyl substituent on aromatic ring AND Aromatic amine   [-NH2  or  -NH-] AND Aromatic ether  [-O-aromatic carbon] AND Aromatic-CH3 AND Aromatic-H AND Benzene AND Methyl  [-CH3] AND Unsubstituted phenyl group (C6H5-) by Bioaccumulation - metabolism alerts

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as -C=CH  [alkenyl hydrogen] by Bioaccumulation - metabolism alerts

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Alkyl substituent on aromatic ring AND Aromatic amine   [-NH2  or  -NH-] AND Aromatic ether  [-O-aromatic carbon] AND Aromatic-CH3 AND Aromatic-H AND Benzene AND Methyl  [-CH3] AND Unsubstituted phenyl group (C6H5-) by Bioaccumulation - metabolism alerts

Domain logical expression index: "o"

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

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Alkyl substituent on aromatic ring AND Aromatic amine   [-NH2  or  -NH-] AND Aromatic ether  [-O-aromatic carbon] AND Aromatic-CH3 AND Aromatic-H AND Benzene AND Methyl  [-CH3] AND Unsubstituted phenyl group (C6H5-) by Bioaccumulation - metabolism alerts

Domain logical expression index: "q"

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

Domain logical expression index: "r"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.35

Domain logical expression index: "s"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.04

Validity criteria fulfilled:
not specified
Conclusions:
EC 50 value of test chemical 4-methoxy-2-methyl-N-phenylaniline was estimated to be 11.24 mg/L when test chemical was exposed to Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) for 72 hrs.
Executive summary:

Toxicity to aquatic algae and cynobacteria of target chemical 4-methoxy-2-methyl-N-phenylaniline was estimated by using OECD QSAR tool box v3.3 using Log kow as primary descriptor and considering five closest read across substances. EC50 value of target chemical 4-methoxy-2-methyl-N-phenylaniline was estimated to be 11.24 mg/L when exposed to Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) for 72 hrs.

This EC50 value indicates that the substance is likely to be hazardous to aquatic invertebrates and can be classified as aquatic chronic 3 category as per the CLP criteria

Description of key information

Toxicity to aquatic algae and cynobacteria of target chemical 4-methoxy-2-methyl-N-phenylaniline was estimated by using OECD QSAR tool box v3.3 using Log kow as primary descriptor and considering five closest read across substances. EC50 value of target chemical 4-methoxy-2-methyl-N-phenylaniline was estimated to be 11.24 mg/L when exposed to Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) for 72 hrs.

This EC50 value indicates that the substance is likely to be hazardous to aquatic invertebrates and can be classified as aquatic chronic 3 category as per the CLP criteria

Key value for chemical safety assessment

EC50 for freshwater algae:
11.24 mg/L

Additional information

Short-term toxicity to aquatic algae and cyanobacteria:

Toxicity to aquatic algae and cynobacteria of target chemical 4-methoxy-2-methyl-N-phenylaniline was estimated by using OECD QSAR tool box v3.3 using Log kow as primary descriptor and considering five closest read across substances. EC50 value of target chemical 4-methoxy-2-methyl-N-phenylaniline was estimated to be 11.24 mg/L when exposed to Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) for 72 hrs.

This EC50 value indicates that the substance is likely to be hazardous to aquatic invertebrates and can be classified as aquatic chronic 3 category as per the CLP criteria.

The above prediction was supported by experimental data summarized in REGULATORY TOXICOLOGY AND PHARMACOLOGY 5, 123-131 (1985) for structurally similar read across substance 4 methoxyaniline (CAS 104-94-9).

The toxicity test was performed on algae for 4 methoxyaniline. The test was performed in analogy with OECD proposal (1979). The test material was analytically analysis by gas chromatography. The EC50 value for the subatance p-anisidine in algae (Scenedesmus pannonicus) was observed to be 14 mg/l.

This value indicates that the substance is likely to be hazardous to aquatic invertebrates can can be classified as Aquatic chronic category 3 as per the CLP criteria.

The above experimental data was further supported by experimental result summarized in Benzenamine, 4-Nitro-N-Phenyl - SIDS Initial Assessment Report , United Nations Environmental Programme (UNEP) 1998. For structurally similar read across substance 4-nitro-N-phenylaniline (CAS 836-30-6).

The acute toxicity test for algae was performed on Selenastrum capricornutum for the test chemical 4-nitro-N-phenylaniline , on the basis of cell growth inhibition after 96 hrs exposure period the EC50 value was observed as 27 mg/l.This value indicates that the substance is likely to be hazardous to aquatic invertebrates can can be classified as Aquatic chronic category 3 as per the CLP criteria.

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