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Short-term toxicity to aquatic invertebrates

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Reference
Endpoint:
short-term toxicity to aquatic invertebrates
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
Qualifier:
according to
Guideline:
other: as mentioned below
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 (as cited in study report): 2-methyl-4-nitroaniline
- Molecular formula: C7 H8 N2 O2
- Molecular weight: 152.152 g/mol
- Smiles notation: c1(cc(c(N)cc1)C)[N+](=O)[O-]
- InChI: 1S/C7H8N2O2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,8H2,1H3
- Substance type: Organic
- Physical state: Solid
Test organisms (species):
Daphnia magna
Test type:
static
Water media type:
freshwater
Total exposure duration:
48 h
Hardness:
No data available
Test temperature:
No data available
pH:
No data available
Dissolved oxygen:
No data available
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
4.18 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
other: Intoxication

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 ("h" and ( not "i") )  )  and ("j" and ( not "k") )  )  and ("l" and "m" )  )

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 Alkyl arenes AND Aniline AND Aryl AND Nitrobenzene by Organic Functional groups

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Alkyl arenes AND Aniline AND Nitrobenzene AND Overlapping groups by Organic Functional groups (nested)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aliphatic Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C] AND Miscellaneous sulfide (=S) or oxide (=O) AND Nitro, aromatic attach [-NO2] AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Amine AND Aromatic compound AND Nitro compound AND Primary amine AND Primary aromatic amine by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Class 3 (unspecific reactivity) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Phenols and Anilines by Acute aquatic toxicity MOA by OASIS ONLY

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Alkyl substituent on aromatic ring AND Aromatic amine   [-NH2  or  -NH-] AND Aromatic nitro  [-NO2] AND Aromatic-CH3 AND Aromatic-H AND Benzene by Bioaccumulation - metabolism alerts

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Aromatic chloride   [-CL] OR -CH2-  [linear] OR Ester   [-C(=O)-O-C] OR Fluorine  [-F] OR Methyl  [-CH3] OR Tertiary amine OR Trifluoromethyl group   [-CF3] by Bioaccumulation - metabolism alerts

Domain logical expression index: "j"

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

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as > 100 days by Ultimate biodeg

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.84

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.57

Validity criteria fulfilled:
not specified
Conclusions:
The short term toxicity on aquatic invertebrates was predicted for 2-methyl-4-nitroaniline (99-52-5). EC50 value was estimated to be 4.18 mg/l for Daphnia magna for 48 hrs duration.
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 six closest read across substances, the short term toxicity on aquatic invertebrates was predicted for 2-methyl-4-nitroaniline (99-52-5). EC50 value was estimated to be 4.18 mg/l for Daphnia magna for 48 hrs duration. Based on the value, the chemical was considered to be toxic to aquatic invertebrates and can be considered to be classified in chronic category 2 as per the CLP regulations.

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 six closest read across substances, the short term toxicity on aquatic invertebrates was predicted for2-methyl-4-nitroaniline (99-52-5). EC50 value was estimated to be 4.18 mg/l for Daphnia magna for 48 hrs duration. Based on the value, the chemical was considered to be toxic to aquatic invertebrates and can be considered to be classified in chronic category 2 as per the CLP regulations.

Key value for chemical safety assessment

EC50/LC50 for freshwater invertebrates:
4.18 mg/L

Additional information

Short term toxicity to aquatic invertebrates for 2-methyl-4-nitroaniline (99-52-5)was summarised with one predicted data and two experimental studies of two functionally related read across substances are 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 six closest read across substances, the short term toxicity on aquatic invertebrates was predicted for2-methyl-4-nitroaniline (99-52-5). EC50 value was estimated to be 4.18 mg/l for Daphnia magna for 48 hrs duration. Based on the value, the chemical was considered to be toxic to aquatic invertebrates and can be considered to be classified in chronic category 2 as per the CLP regulations.

Study was performed in Daphnia magna from Ecotox database, 2016 for two read across substances 5-methyl-2-nitroaniline (578-46-1) and 2-methyl-3,6-dinitroaniline(56207-39-7).

The test was performed in static fresh water system with different test conditions. After 48 hrs, the EC 50 value for 5-methyl-2-nitroaniline (578-46-1) was determined to be 5.8 mg/l and the EC50 value for 2-methyl-3,6-dinitroaniline was determined to be 2.2 mg/l. Based on the value, the chemical was considered to be toxic to aquatic invertebrates and can be considered to be classified in aquatic chronic 2 category as per the CLP regulations.

Based on the above predicted data and studies of functionally related read across chemicals it can be considered that all the above studies supported the target classification, and thus 2-methyl-4-nitroaniline (99-52-5) was likely to be toxic to aquatic invertebrates and can be considered to be classified in aquatic chronic 2 as per the CLP regulations.