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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:
no guideline available
Principles of method if other than guideline:
The prediction is done using QSAR Toolbox version 3.3
GLP compliance:
not specified
Analytical monitoring:
not specified
Vehicle:
not specified
Test organisms (species):
Daphnia magna
Test type:
static
Water media type:
freshwater
Total exposure duration:
48 h
Test temperature:
22 degC
Reference substance (positive control):
not specified
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
142.21 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 ( not "g") )  )  and "h" )  and ("i" and ( not "j") )  )  and "k" )  and "l" )  and ("m" and ( not "n") )  )  and ("o" and ( not "p") )  )  and ("q" and ( not "r") )  )  and ("s" and ( not "t") )  )  and ("u" and ( not "v") )  )  and ("w" and "x" )  )

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 Radical AND Radical >> Radical mechanism via ROS formation (indirect) AND Radical >> Radical mechanism via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines AND SN1 AND SN1 >> Nucleophilic attack after metabolic nitrenium ion formation AND 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: "c"

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: "d"

Referential boundary: The target chemical should be classified as Weak binder, NH2 group by Estrogen Receptor Binding

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Anilines (amino-para) AND Anilines (Unhindered) by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules by DPRA Lysine peptide depletion

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Low reactive OR Low reactive >> Activated haloarenes OR Low reactive >> N-substituted aromatic amides by DPRA Lysine peptide depletion

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as High (Class III) by Toxic hazard classification by Cramer (original) ONLY

Domain logical expression index: "i"

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

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as > 100 days OR 10 to 100 days by Ultimate biodeg

Domain logical expression index: "k"

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: "l"

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

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Aromatic amine   [-NH2  or  -NH-] AND Aromatic chloride   [-CL] AND Aromatic-H by Biodegradation fragments (BioWIN MITI)

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Not calculated OR Pyridine ring by Biodegradation fragments (BioWIN MITI)

Domain logical expression index: "o"

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

Domain logical expression index: "p"

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

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Aminoaniline, para AND Aniline AND Aryl AND Aryl halide AND Precursors quinoid compounds by Organic Functional groups

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as Amidine by Organic Functional groups

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as Aminoaniline, para AND Aniline AND Aryl AND Aryl halide AND Precursors quinoid compounds by Organic Functional groups

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as Ether by Organic Functional groups

Domain logical expression index: "u"

Referential boundary: The target chemical should be classified as Aminoaniline, para AND Aniline AND Aryl AND Aryl halide AND Precursors quinoid compounds by Organic Functional groups

Domain logical expression index: "v"

Referential boundary: The target chemical should be classified as Guanidine by Organic Functional groups

Domain logical expression index: "w"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.571

Domain logical expression index: "x"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.841

Validity criteria fulfilled:
not specified
Conclusions:
A study was predicted using OECD QSAR toolbox version 3.3 (2017); to assess the toxicity effect of 2-chloro-p-phenylenediamine in aquatic invertebrate (Daphnia magna) in a 48 hours of exposure. The median effective concentration (EC50) for the test substance, 2-chloro-p-phenylene diamine, in daphnia magna on a intoxication effect was estimated to be 142.21 mg/L.
Executive summary:

A study was predicted using OECD QSAR toolbox version 3.3 (2017); to assess the toxicity effect of 2-chloro-p-phenylenediamine in aquatic invertebrate (Daphnia magna) in a 48 hours of exposure. The median effective concentration (EC50) for the test substance, 2-chloro-p-phenylenediamine, in daphnia magna on a intoxication effect was estimated to be 142.21 mg/L. Thus, on the basis of this EC50 value and according to CLP Criteria for aquatic classification of the substance, it is concluded that 2-chloro-p-phenylenediamine (CAS No. 615 -66 -7) does not exhibit toxicity to aquatic invertebrate (daphnia magna).

Description of key information

A study was predicted using OECD QSAR toolbox version 3.3 (2017); to assess the toxicity effect of 2-chloro-p-phenylenediamine in aquatic invertebrate (Daph nia magna) in a 48 hours of exposure. The median effective concentration (EC50) for the test substance, 2-chloro-p-phenylenediamine, in daphnia magna on a intoxication effect was estimated to be 142.21 mg/L. Thus, on the basis of this EC50 value and according to CLP Criteria for aquatic classification of the subst ance, it is concluded that 2-chloro-p-phenylenediamine (CAS No. 615 -66 -7) does not exhibit toxicity to aquatic invertebrate (daphnia magna).

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates
Effect concentration:
142.21 mg/L

Additional information

Various studies including predicted results from the validated model and experimental study from a peer-reviewed journal for toxicity to aquatic invertebrate with the target substance 2-chloro-p-phenylenediamine (CAS No. 615-66-7) and to its relevant read across substance aniline (CAS No. 62-53-3) by considering its structure-activity relationships, were summarized as follows:

 

A study was predicted using OECD QSAR toolbox version 3.3 (2017); to assess the toxicity effect of 2-chloro-p-phenylenediamine in aquatic invertebrate (Daphni a magna) in a 48 hours of exposure. The median effective concentration (EC50) for the test substance, 2-chloro-p-phenylenediamine, in daphnia magna on a intoxication effect was estimated to be 142.21 mg/L.

 

In addition, based on the Ecological Structure Activity Relationships (ECOSAR) Predictive Model version 1.11 (2016), the median lethal concentration (LC50) for the test substance, 2-chloro-p-phenylenediamine, in aquatic invertebrate (Daphnia magna) was estimated to be 2095.96 mg/L on the basis of mortality effect in a 48 hour study.

 

Moreover, this test was carried out by Slooff,W. ( Aquat. Toxicol.4:73-82,1983) on Gammarus pulex (Scud) with the substance aniline (CAS No.- 62-53-3) in a 48 hours of exposure. The lethal concentration to 50% of test organisms was determined. The median lethal concentration (LC50) for the test substance, aniline, in aquatic invertebrate Scenedesmus subspicatus was determined to be 112.0 mg/L on the basis of mortality effect in a 48 hours study.

 

Based on the above predicted and experimental studies for target substance 2-chloro-p-phenylenediamine (CAS No. 615-66-7) and to its read across substance aniline (CAS No. 62-53-3), the effective concentration EC50 value was found to be 142.21 mg/L and LC50 value was found to be in the range of 112.0 to 2095.96 mg/L. Thus, on the basis of this EC50 and LC50 value and according to CLP Criteria for aquatic classification of the substance, it is concluded that 2-chloro-p-phenylenediamine (CAS No. 615-66-7) does not exhibit toxicity to aquatic invertebrate.

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