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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
Reference:
Composition 1
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
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material (as cited in study report): 3,5-diaminobenzoic acid
- Molecular formula: C7 H8 N2 O2
- Molecular weight: 152.1522 g/mol
- Smiles notation: O=C(O)c1cc(N)cc(N)c1
- InChl : 1S/C7H8N2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,8-9H2,(H,10,11)
- 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:
20 degree c
pH:
No data available
Dissolved oxygen:
No data available
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
142.26 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 ( not "g") )  )  and "h" )  and "i" )  and ("j" and ( not "k") )  )  and ("l" and ( not "m") )  )  and ("n" and "o" )  )

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 Carboxylic acid by Organic Functional groups

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aminoaniline, meta AND Carboxylic acid AND Overlapping groups by Organic Functional groups (nested)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Acid, aromatic attach [-COOH] AND Alcohol, olefinic attach [-OH] AND Aliphatic Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C] AND Carbonyl, olefinic attach [-C(=O)-] AND Carbonyl, one aromatic attach [-C(=O)-] AND Miscellaneous sulfide (=S) or oxide (=O) 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 Carbonic acid derivative AND Carboxylic acid AND Carboxylic acid derivative 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 SN1 AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >> Primary aromatic amine by DNA binding by OECD

Domain logical expression index: "g"

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

Domain logical expression index: "h"

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: "i"

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

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Not categorized by Repeated dose (HESS)

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Thiocarbamates/Sulfides (Hepatotoxicity) No rank by Repeated dose (HESS)

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Acidic [90,100] AND Basic [0,10) by Ionization at pH = 9

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Acidic [0,10) OR No pKa value by Ionization at pH = 9

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.882

Domain logical expression index: "o"

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

Validity criteria fulfilled:
not specified
Conclusions:
The effect concentration (EC50) for the substance is estimated to be 142.26 mg/L on the basis of effects of intoxication at 20 degree C. 
Based on this value, it can be concluded that the test chemical 3,5-diaminobenzoic acid can be considered as non toxic to invertebrate at environmentally relevant concentrations and can be considered to be not classified as per the CLP classification criteria.
Executive summary:

The short-term toxicity of the 3,5-diaminobenzoic acid to invertebrate is predicted using QSAR toolbox version.3.4, based on the effects observed in a static freshwater system during a 48 hr exposure.The effect concentration (EC50) for the substance is estimated to be 142.26mg/L on the basis of effects of intoxication at 20 degree C. 

Based on this value, it can be concluded that the test chemical 3,5-diaminobenzoic acid can be considered as non toxic to invertebrate at environmentally relevant concentrations and can be considered to be not classified as per the CLP classification criteria.

Description of key information

The short-term toxicity of the 3,5-diaminobenzoic acid to invertebrate is predicted using QSAR toolbox version.3.4, based on the effects observed in a static freshwater system during a 48 hr exposure.The effect concentration (EC50) for the substance is estimated to be 142.2628479 mg/L on the basis of effects of intoxication at 20 degree C. 

Based on this value, it can be concluded that the test chemical 3,5-diaminobenzoic acid can be considered as non toxic to invertebrate at environmentally relevant concentrations and can be considered to be not classified as per the CLP classification criteria.

Key value for chemical safety assessment

EC50/LC50 for freshwater invertebrates:
142.263 mg/L

Additional information

Various predicted studies for 3,5-diaminobenzoic acid(CAS no 535-87-5) and read across studies were reviewed to summarize the following information:

 

The short-term toxicity of the 3,5-diaminobenzoic acid to invertebrate is predicted using QSAR toolbox version.3.4, based on the effects observed in a static freshwater system during a 48 hr exposure.The effect concentration (EC50) for the substance is estimated to be 142.26 mg/L on the basis of effects of intoxication at 20 degree C. 

Another prediction of short-term toxicity of the 3,5-diaminobenzoic acid to invertebrate is predicted using EPI suite, ECOSAR version 1.1, based on the effects observed in a static freshwater system during a 48 hr exposure. The lethal concentration (LC50) for the substance is estimated to be 10099.964 mg/L.

 

Read across chemicals 1,3-Benzenediamine (108-45-2) and 3,5-Xylidine(108-69-0) both having 50-60 % structural similarity with target, studies were performed from J-check( Results of Ecotoxicity tests of chemicals conducted by Ministry of the Environment in Japan,1997 and 2001.)

Short term toxicity to aquatic invertebrates was performed according to the OECD guideline 202. The EC 50 value for m-phenylenediamine (108-45-2) and for 3, 5-Xylidine (108-69-0) was determined to be 2 mg/l and 2.2 mg/l. Based on the result, the m-phenylenediamine and 3, 5-Xylidine (108-69-0) was considered to be classified but as they are readily biodegradable, they can be considered to non-toxic to aquatic invertebrates and considered to be not classified according to the CLP regulations.

 

Based on the above prediction reports of target and studies of read across chemicals m-phenylenediamine (108-45-2) and 3,5-Xylidine(108-69-0) as both having 50-60 % structural similarity with target.

As all the above evidences suggests the target classification, so based on the results it was considered that 3,5-diaminobenzoic acid was not hazardous to aquatic invertebrates and can be considered to be not classified as per the CLP regulations.