4-nitro-m-phenylenediamine

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:

The supporting QMRF report has been attached

Qualifier:

according to guideline

Guideline:

other: as mentioned below

Principles of method if other than guideline:

The data is predicted using the OECD QSAR toolbox version 3.4 with logKow as the primary descriptor.

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 (if other than submission substance): C6H7N3O2
- Molecular weight (if other than submission substance): 153.14 g/mol
- Smiles notation (if other than submission substance): c1(c(cc(N)cc1)N)[N+](=O)[O-]
- InChI: 1S/C6H7N3O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,7-8H2
- Substance type: Organic
- Physical state: Solid

Analytical monitoring:

not specified

Vehicle:

not specified

Test organisms (species):

Desmodesmus subspicatus (previous name: Scenedesmus subspicatus)

Test type:

static

Water media type:

freshwater

Total exposure duration:

72 h

Test temperature:

21 - 23 °C

pH:

7.5 - 7.9

Key result

Duration:

72 h

Dose descriptor:

EC50

Effect conc.:

154.215 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

growth rate

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 "i" )  and "j" )  and "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 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 High (Class III) by Toxic hazard classification by Cramer (extension) ONLY

Domain logical expression index: "g"

Similarity boundary:Target: Nc1ccc(N(=O)=O)c(N)c1
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "h"

Similarity boundary:Target: Nc1ccc(N(=O)=O)c(N)c1
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "i"

Similarity boundary:Target: Nc1ccc(N(=O)=O)c(N)c1
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "j"

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: "k"

Similarity boundary:Target: Nc1ccc(N(=O)=O)c(N)c1
Threshold=80%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.239

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.961

Validity criteria fulfilled:

not specified

Conclusions:

The median Effective concentration (EC50) value for 4-nitrobenzene-1,3-diamine on Desmodesmus subspicatus in a 72 hour study was estimated to be 154.21 mg/L on the basis of effects on growth rate.

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 algae and cyanobacteria was predicted for target substance 4-nitrobenzene-1,3-diamine (CAS no. 5131 -58 -8). EC50 value was estimated to be 154.21 mg/l for Desmodesmus subspicatus for 72 h duration. Based on this value it can be concluded that the substance 4 -nitrobenzene-1,3 -diamine is considered to be non-toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.

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 algae and cyanobacteria was predicted for target substance 4-nitrobenzene-1,3-diamine (CAS no. 5131 -58 -8) (2017). EC50 value was estimated to be 154.21 mg/l for Desmodesmus subspicatus for 72 h duration. Based on this value it can be concluded that the substance 4 -nitrobenzene-1,3 -diamine is considered to be non-toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.

Key value for chemical safety assessment

EC50 for freshwater algae:

154.21 mg/L

Additional information

Various predicted data for the target chemical 4-nitrobenzene-1,3-diamine (CAS No. 5131 -58 -8) and weight of evidence study for its read across substance were reviewed to summarize the following information:

 

Short term toxicity on aquatic algae and cyanobacteria of target chemical4-nitrobenzene-1,3-diamine(CAS No. 5131-58-8) is predicted using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances (2017). EC50 value was estimated to be 154.21 mg/l for Desmodesmus subspicatus for 72 h duration. Based on this value it can be concluded that the substance 4 -nitrobenzene-1,3 -diamine is considered to be non-toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.

 

In another prediction done using the EPI Suite ECOSAR version 1.10 (EPI Suite, 2017), the short term toxicity on green algae was predicted for test substance 4-nitrobenzene-1,3-diamine(CAS No. 5131-58-8). On the basis of effects observed in a static freshwater system, the effect concentration EC50 value for the substance is estimated to be 535.358 mg/l for green algae for 96 hr duration. Based on this value, it can be concluded that the test chemical 4 -nitrobenzene-1,3 -diamine can be considered as non-toxic to green algae at environmentally relevant concentrations and can be considered to be not-classified as per the CLP classification criteria.

 

In a weight of evidencestudy from authoritative database (J-CHECK, 2016) of the read across chemical 3 -aminophenol (CAS no. 591 -27 -5),short term toxicity to green algae study was carried out for 72 hrs. The study was based on the effects of the read across compound 3 -aminophenol on green algae in a static fresh water system. Based on effect on growth rate of the test organism green algae, the 72 hr EC50 and NOEC value was determined to be 160 and 25 mg/l, and on the basis of biomass and area under the growth curve, the 72 hr EC50 and NOEC value was determined to be 62 and 25 mg/l, respectively. Thus, based on the EC50 value (160 mg/l), it can be concluded that the substance 3 -aminophenol can be considered as non-toxic to aquatic organisms and thus can be considered to be not classified as per the CLP classification criteria.

 

For the same read across chemical3 -aminophenol (CAS no. 591 -27 -5),short term toxicity to Chlorella pyrenoidosa (green algae) study was carried out for 96 hrs. The study was based on the effects of the read across compound 3 -aminophenol (CAS no. 591 -27 -5) on green algae in a static fresh water system at a temperature of 21°C along with a continuous light intensity of Philips TL 40W fluorescent white, 6400 lux, respectively. Test chemical conc. used for the study was 0.011 mg/l (10 × 10 -7M) (nominal concentrations). Chlorella pyrenoidosa was used as a test organism. Cells in log phase growth were used for all the experiments.Chlorella pyrenoidosa Chick was maintained in MBL medium at normal and 1/100 the normal Fe (i.e 6.5µg/Fe) and trace metal concentrations. Chlorella pyrenoidosa assay used 50 ml standard softwater (NaHCO3, 48 mg/l; CaSO4.2H2O, 30 mg/l; MgSO4, 30 mg/l; KCl, 2mg/l) with the addition of 1 ml of 0.5 M Herpes buffer (pH 7.0), 0.5 ml NaNO3 (2.1 g/l), and 0.5 ml of K2HPO4 (0.22 g/l), respectively. Cell density was measured initially and on three subsequent days by counting in a haemocytometer. A regression line was fitted to a plot of log (cell density/initial cell density) vs time, and cell division rate (µ) was determined from the slope or expressed as cell division/day (3.32µ). Based on effect on cell density of the test organism Chlorella pyrenoidosa, the 96 hr EC0 value was determined to be 0.011 mg/l, respectively. Thus, based on the EC50 value, it can be concluded that the substance 3 -aminophenol can be considered as toxic to aquatic organisms. Since the chemical is readily biodegradable in nature, chemical can be considered as non-toxic to aquatic organisms and thus can be considered to be not classified as per the CLP classification criteria.

 

In an another weight of evidence study for read across chemical 1,3 -diaminobenzene (CAS no. 108 -45 -2) (J-CHECK, 2017),short term toxicity to green algae study was carried out for 72 hrs. The study was based on the effects of the read across compound 1,3 -diaminobenzene on green algae in a static fresh water system. Based on effect on growth rate of the test organism green algae, the 72 hr EC50 and NOEC value was determined to be 30 and 10 mg/l, and on the AUG, the 72 hr EC50 and NOEC value was determined to be 18 and 5.6 mg/l, respectively. Thus, based on the EC50 value, it can be concluded that the substance 1,3 -diaminobenzene can be considered as toxic to aquatic organisms. Since the chemical is readily biodegradable in nature, chemical 1,3 -diaminobenzene can be considered as non-toxic to aquatic organisms and thus can be considered to be not classified as per the CLP classification criteria.

 

Thus, based on the overall reported results for target chemical4-nitrobenzene-1,3-diamine(OECD QSAR toolbox version 3.4 and EPI suite, 2017) and for its read across substance (from authoritative database J-CHECK and peer reviewed journal), it can be concluded that the test substance 4 -nitrobenzene-1,3 -diamine can be considered as non-toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.