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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:
Data is from OECD QSAR toolbox version.3.3 and QMRF report has been attached.
Qualifier:
according to
Guideline:
other: Predicted data
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:
IUPAC name: 2-chlorobenzene-1,4-diammonium sulphate
Molecular formula: C6H7ClN2.xH2O4S
Molecular weight:240.6661
substance type: organic
physical state: light grey colored solid powder.
InChI:1S/C6H7ClN2.H2O4S/c7-5-3-4(8)1-2-6(5)9;1-5(2,3)4/h1-3H,8-9H2;(H2,1,2,3,4)
Smiles:S(=O)(=O)(O)O.c1(c(ccc(c1)N)N)Cl
Analytical monitoring:
not specified
Vehicle:
not specified
Test organisms (species):
Daphnia magna
Test type:
static
Water media type:
freshwater
Total exposure duration:
48 h
Key result
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
204.963 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
other: Intoxication
Remarks on result:
other: not toxic

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 ( not "h") )  )  and ("i" and ( not "j") )  )  and ("k" and ( not "l") )  )  and "m" )  and ("n" and ( not "o") )  )  and "p" )  and "q" )  and ("r" and ( not "s") )  )  and ("t" and ( not "u") )  )  and ("v" and ( not "w") )  )  and ("x" and ( not "y") )  )  and ("z" and "aa" )  )

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 OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines OR SN1 OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Single-Ring Substituted Primary Aromatic Amines by DNA binding by OASIS v.1.3 ONLY

Domain logical expression index: "c"

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

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) OR Anilines (Unhindered) OR Inorganic Compound by Aquatic toxicity classification by ECOSAR ONLY

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as No alert found AND 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 ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Non binder, non cyclic structure AND Weak binder, NH2 group by Estrogen Receptor Binding

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Moderate binder, NH2 group OR Non binder, impaired OH or NH2 group by Estrogen Receptor Binding

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Non binder, non cyclic structure AND Weak binder, NH2 group by Estrogen Receptor Binding

Domain logical expression index: "j"

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

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS v1.3

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Direct acylation involving a leaving group OR Acylation >> Direct acylation involving a leaving group >> N-Acylsulfonamides  by Protein binding by OASIS v1.3

Domain logical expression index: "m"

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

Domain logical expression index: "n"

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

Domain logical expression index: "o"

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

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Class 3 (unspecific reactivity) AND Class 5 (Not possible to classify according to these rules) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "q"

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

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 15 - Nitrogen N AND Group 16 - Oxygen O AND Group 16 - Sulfur S AND Group 17 - Halogens Cl AND Group 17 - Halogens F,Cl,Br,I,At by Chemical elements

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as Group 15 - Phosphorus P by Chemical elements

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 15 - Nitrogen N AND Group 16 - Oxygen O AND Group 16 - Sulfur S AND Group 17 - Halogens Cl AND Group 17 - Halogens F,Cl,Br,I,At by Chemical elements

Domain logical expression index: "u"

Referential boundary: The target chemical should be classified as Group 1 - Alkali Earth Li,Na,K,Rb,Cs,Fr OR Group 15 - Metalloids As,Sb OR Group 17 - Halogens Br OR Group 17 - Halogens I by Chemical elements

Domain logical expression index: "v"

Referential boundary: The target chemical should be classified as Aminoaniline, para AND Aniline AND Aryl AND Aryl halide AND No functional group found AND Precursors quinoid compounds by Organic Functional groups

Domain logical expression index: "w"

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

Domain logical expression index: "x"

Referential boundary: The target chemical should be classified as Aminoaniline, para AND Aniline AND Aryl AND Aryl halide AND No functional group found AND Precursors quinoid compounds by Organic Functional groups

Domain logical expression index: "y"

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

Domain logical expression index: "z"

Parametric boundary:The target chemical should have a value of log Kow which is >= -1.07

Domain logical expression index: "aa"

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

Conclusions:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to aquatic invertebrate was predicted 2-chlorobenzene-1,4-diammonium sulphate (CAS: 6219-71-2). EC50 Intoxication value was estimated to be 204.963 mg/l for Daphnia magna for 48 hrs duration. It was concluded that 2-chlorobenzene-1,4-diammonium sulphate (CAS: 6219-71-2) was likely to be not toxic to aquatic invertebrate.
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 closest read across substances, the toxicity to aquatic invertebrate was predicted 2-chlorobenzene-1,4-diammonium sulphate (CAS:  6219-71-2). EC50  Intoxication value  was estimated to be 204.963 mg/l for Daphnia magna for 48 hrs duration. It was concluded that 2-chlorobenzene-1,4-diammonium sulphate (CAS:  6219-71-2) was likely to be not toxic to aquatic invertebrate.

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 closest read across substances, the toxicity to aquatic invertebrate was predicted 2-chlorobenzene-1,4-diammonium sulphate (CAS:  6219-71-2). EC50  Intoxication value  was estimated to be 204.963 mg/l for Daphnia magna for 48 hrs duration. It was concluded that 2-chlorobenzene-1,4-diammonium sulphate (CAS:  6219-71-2) was likely to be not toxic to aquatic invertebrate.

Key value for chemical safety assessment

EC50/LC50 for freshwater invertebrates:
204.963 mg/L

Additional information

Following three studies of target chemical and structurally similar read across includes predicted data and experimental data to conclude the toxicity extent of 2-chlorobenzene-1,4-diammonium sulphate (CAS: 6219-71-2) towards aquatic invertebrate is summarized 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 closest read across substances, the toxicity to aquatic invertebrate was predicted 2-chlorobenzene-1,4-diammonium sulphate (CAS:  6219-71-2). EC50  Intoxication value  was estimated to be 204.963 mg/l for Daphnia magna for 48 hrs duration. It was concluded that 2-chlorobenzene-1,4-diammonium sulphate (CAS:  6219-71-2) was likely to be not toxic to aquatic invertebrate.

The above predicted data of target chemical is supported by the experimental study of structurally similar read across 2-chlorobenzene-1,4-diammonium sulphate (CAS: 6219-71-2) from the publicationChemosphere2009, suggests that the Short term toxicity to aquatic invertebrates was performed in Daphnia magna (Water Flea) for 48 hrs with <24 hrs age and life stage Juvenile(s) with 2ND-5THBROOD

Test in fresh water media with static condition. During the experiment, the EC50 value for 4-amino-N-pyrimidin-2-ylbenzenesulfonamide (Cas no. 68-35-9) was determined to be 212 mg/l on the basis of mobility.

Based on the effect value test chemical N-pyrimidin-2-ylbenzenesulfonamide (Cas no. 68-35-9) was considered to be non toxic to aquatic invertebrates and thus considered to not classified as per the CLP classification criteria.

Another supporting experimental study for the structurally similar read across Sulfadimethoxine (CAS: 122 -11 -2) from the publication Environment International, 2007 also suggests that the Short term toxicity to test was carried out for 48 H to study the effects of Sulfadimethoxine on aquatic invertebrate.

Immobilazation was measured during the test. The Effective concentration EC50 to 50% of Daphnia magna when exposed to Sulfadimethoxine for 48 hr is 248.0 mg/L. It can be concluded from the value that the Sulfadimethoxine is not toxioc to the aquatic invertebrate. and can be considered as "not classified" as per the classification for aquatic environment.

Thus based on the effect concentrations which is in the range 204.963 mg/L to 248.0 mg/L gives the conclusion that test substance 2-chlorobenzene-1,4-diammonium sulphate (CAS:  6219-71-2) was likely to be not toxic to aquatic invertebrate at environmentally relevant concentrations and can be considered to be “not classified” as per the CLP classification criteria.