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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 3.4 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): 4-nitrobenzene-1,3-diamine
- Molecular formula: C6H7N3O2
- Molecular weight: 153.14 g/mol
- Smiles notation: c1(c(cc(N)cc1)N)[N+](=O)[O-]
- InChl : 1S/C6H7N3O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,7-8H2
- Substance type: organic
- Physical state: Solid
Test organisms (species):
Daphnia magna
Test type:
static
Water media type:
freshwater
Total exposure duration:
48 h
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
109.41 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 5 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 ( not "m") )  )  and ("n" and ( not "o") )  )  and ("p" and ( not "q") )  )  and "r" )  and "s" )  and "t" )  and "u" )  and ("v" and ( not "w") )  )  and ("x" and "y" )  )

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 Aminoaniline, meta AND Aniline AND Aryl AND Nitrobenzene by Organic Functional groups

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aminoaniline, meta 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 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 Does NOT Biodegrade Fast by Biodeg probability (Biowin 6) ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as weeks - months by Biodeg ultimate (Biowin 3) ONLY

Domain logical expression index: "h"

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

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as No alert found OR SN1 >> Carbenium Ion Formation OR SN1 >> Carbenium Ion Formation >> Hydrazine by DNA binding by OECD

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Acidic [0,10) AND Basic [0,10) by Ionization at pH = 4

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Acidic [50,60) OR Acidic [70,80) OR Acidic [90,100] OR Basic [10,20) OR Basic [20,30) OR Basic [40,50) OR Basic [50,60) OR Basic [60,70) OR Basic [70,80) OR Basic [80,90) OR Basic [90,100] OR No pKa value by Ionization at pH = 4

Domain logical expression index: "l"

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

Domain logical expression index: "m"

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

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Aromatic amines by Skin irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Ketones by Skin irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Non-Metals by Groups of elements

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Alkali Earth OR Halogens by Groups of elements

Domain logical expression index: "r"

Similarity boundary:Target: Nc1ccc(N(=O)=O)c(N)c1
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "s"

Similarity boundary:Target: Nc1ccc(N(=O)=O)c(N)c1
Threshold=60%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "t"

Similarity boundary:Target: Nc1ccc(N(=O)=O)c(N)c1
Threshold=100%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "u"

Referential boundary: The target chemical should be classified as Not calculated by Hydrolysis half-life (Kb, pH 7)(Hydrowin) ONLY

Domain logical expression index: "v"

Referential boundary: The target chemical should be classified as Canada DSL AND COSING AND DSSTOX AND ECHA PR AND EINECS AND METI Japan AND NICNAS AND REACH ECB AND TSCA by Inventory Affiliation

Domain logical expression index: "w"

Referential boundary: The target chemical should be classified as US HPV Challenge Program by Inventory Affiliation

Domain logical expression index: "x"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.342

Domain logical expression index: "y"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.17

Validity criteria fulfilled:
not specified
Conclusions:
The short term toxicity on aquatic invertebrates was predicted for4-nitrobenzene-1,3-diamine (5131-58-8). EC50 value was estimated to be 109.41 mg/l for Daphnia magna for 48 hrs duration.On the basis of value 4-nitrobenzene-1,3-diamine (5131-58-8) was considered to be non-toxic to aquatic invertebrates and can be considered to be not classified as per the CLP regulations.
Executive summary:

Using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic invertebrates was predicted for4-nitrobenzene-1,3-diamine (5131-58-8). EC50 value was estimated to be 109.41 mg/l for Daphnia magna for 48 hrs duration.On the basis of value 4-nitrobenzene-1,3-diamine (5131-58-8) was considered to be non-toxic to aquatic invertebrates and can be considered to be not classified as per the CLP regulations.

Description of key information

Using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic invertebrates was predicted for4-nitrobenzene-1,3-diamine (5131-58-8). EC50 value was estimated to be 167.65 mg/l for Daphnia magna for 48 hrs duration.

Key value for chemical safety assessment

EC50/LC50 for freshwater invertebrates:
167.65 mg/L

Additional information

Short term toxicity to aquatic invertebrates was summaries with two prediction study for 4-nitrobenzene-1,3-diamine (5131-58-8) and two experimental studies with functionally related read across are as follows.

Using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic invertebrates was predicted for4-nitrobenzene-1,3-diamine (5131-58-8). EC50 value was estimated to be 167.65 mg/l for Daphnia magna for 48 hrs duration.

Based on the prediction done 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, the LC 50 value for short term toxicity to aquatic invertebrates was predicted. On the basis of this program, the LC 50 value for short term toxicity to aquatic invertebrates was predicted to be 1249.41 mg/l for 4-nitrobenzene-1,3-diamine in 48 hrs.

Study on read across was performed in 4-amino-N-pyrimidin-2-ylbenzenesulfonamide (68-35-9) from Chemosphere 40 (2000) 723-730 for Daphnia magna for 48 hrs according to the ISO (1989) and OECD (1996) standard procedures. The daphnia magna was culture in beaker with 20 neonates and maintained in specific test conditions. D. magna was cultured in a fully defined medium M7. Stock solutions were prepared by dissolving the appropriate amount of chemical in M7 medium. The pH of the stock solutions was adjusted to 7.5. The test was performed in static condition with 20 neonates less than 24 hrs. The test containers used were 100-ml glass beakers filled with 25 ml of test solution. The test was performed at 21±0.5°C underdark. The mobility of daphnia was observed at 24 and 48 hrs. After the experiment, the EC 50 value for 4-amino-N-pyrimidin-2-ylbenzenesulfonamide (68-35-9) for short term toxicity to aquatic invertebrates was determined to be 221 mg/l.

Study on another read across for Sulfadimethoxine (122-11-2) from Environment International 33 (2007) 370–375 was performed in Daphnia magna for 48 hrs at 199.2–296.8 mg/l concentration range. The test was performed in 6 liter of glass jar and stock solutions were prepared with dimethyl sulfoxide, from which test solutions were prepared with appropriate dilution medium for each test species. After the 48 hrs, the EC 50 value for Sulfadimethoxine (122-11-2) for short term toxicity to aquatic invertebrates was determined to be 248.0 mg/l for 48 hrs. Based on the value, the Sulfadimethoxine(122-11-2) was considered to not toxic to aquatic invertebrates and can be considered to be not classified as per the CLP regulations.

Based on the above predicted data for target and studies of functionally related read across chemicals it can be considered that all the weight of evidence studies supported the classifications and on the basis of that4-nitrobenzene-1,3-diamine (5131-58-8)was considered to be non-toxic to aquatic invertebrates and can be considered to be not classified as per the CLP regulation.