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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: N,N,N-tributylbutan-1-aminium hydrogen sulfate
- Molecular formula: C16 H36 N.H O4 S
- Molecular weight: 339.537 g/mol
- Smiles notation: C([N+](CCCC)(CCCC)CCCC)CCC.S([O-])(=O)(=O)O
- InChl: 1S/C16H36N.H2O4S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h5-16H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
- Substance type: Organic
- Physical state: Solid
Vehicle:
not specified
Test organisms (species):
Daphnia magna
Test type:
static
Water media type:
freshwater
Total exposure duration:
48 h
Hardness:
No data available
Test temperature:
No data available
pH:
No data available
Dissolved oxygen:
No data available
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
156.38 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
mobility

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 ( not "j") )  )  and "k" )  and ("l" and ( not "m") )  )  and ("n" and "o" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Cationic (quaternary ammonium) surfactants by US-EPA New Chemical Categories

Domain logical expression index: "b"

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

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Miscellaneous sulfide (=S) or oxide (=O) AND Nitrogen, single bonds  [N{v+5}] AND Suflur {v+4} or {v+6} AND Sulfate, linear [-O-SO2-O-] AND Sulfite, linear [-OS(=O)O-] by Organic functional groups (US EPA)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Ammonium salt AND Overlapping groups by Organic Functional groups (nested)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Anion AND Cation AND Quaternary ammonium salt AND Sulfuric acid derivative by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.4

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >> Michael-type conjugate addition to activated alkene derivatives OR AN2 >> Michael-type conjugate addition to activated alkene derivatives >> Alpha-Beta Conjugated Alkene Derivatives with Geminal Electron-Withdrawing Groups OR AN2 >> Schiff base formation by aldehyde formed after metabolic activation OR AN2 >> Schiff base formation by aldehyde formed after metabolic activation >> Geminal Polyhaloalkane Derivatives OR Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> DNA Intercalators with Carboxamide and Aminoalkylamine Side Chain OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Geminal Polyhaloalkane Derivatives OR Radical >> Radical mechanism via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines OR Radical >> Radical mechanism via ROS formation (indirect) >> Thiols OR SN1 OR SN1 >> Nucleophilic attack after nitrenium ion formation OR SN1 >> Nucleophilic attack after nitrenium ion formation >> Single-Ring Substituted Primary Aromatic Amines OR SN2 OR SN2 >> Acylation involving a leaving group after metabolic activation OR SN2 >> Acylation involving a leaving group after metabolic activation >> Geminal Polyhaloalkane Derivatives OR SN2 >> Alkylation OR SN2 >> Alkylation >> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates OR SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol (glutathione) conjugation OR SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol (glutathione) conjugation >> Geminal Polyhaloalkane Derivatives by DNA binding by OASIS v.1.4

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "i"

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

Domain logical expression index: "j"

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

Domain logical expression index: "k"

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: "l"

Referential boundary: The target chemical should be classified as Not known precedent reproductive and developmental toxic potential by DART scheme v.1.0

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Di-substituted hydrocarbons (24a) OR Inorganic chemical OR Known precedent reproductive and developmental toxic potential OR Not covered by current version of the decision tree OR Organophosphorus compounds (1b) OR Piperazine-, dioxane-, morpholine-, tetrahydrothiopyran-like derivatives and cyclohexanamine (17c) OR Toluene and small alkyl toluene derivatives (8a) by DART scheme v.1.0

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of log Kow which is >= -1.11

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.22

Validity criteria fulfilled:
not specified
Conclusions:
The short term toxicity on aquatic invertebrates was predicted forN,N,N-tributylbutan-1-aminium hydrogen sulfate (CAS no 32503-27-8). EC50 value was estimated to be 156.38mg/L on the basis of mobility for Daphnia magna for 48 hrs duration. Based on this value it can be concluded that theN,N,N-tributylbutan-1-aminium hydrogen sulfate (CAS no 32503-27-8)was considered to be not classified to aquatic invertebrates as per the CLP regulations.
Executive summary:

Based on the prediction done 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 forN,N,N-tributylbutan-1-aminium hydrogen sulfate (CAS no 32503-27-8). EC50 value was estimated to be 156.38mg/L on the basis of mobility for Daphnia magna for 48 hrs duration. Based on this value it can be concluded that theN,N,N-tributylbutan-1-aminium hydrogen sulfate (CAS no 32503-27-8)was considered to be not classified to aquatic invertebrates as per the CLP regulations.

Description of key information

Based on the prediction done 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 forN,N,N-tributylbutan-1-aminium hydrogen sulfate (CAS no 32503-27-8). EC50 value was estimated to be 156.38mg/L on the basis of mobility for Daphnia magna for 48 hrs duration. Based on this value it can be concluded that theN,N,N-tributylbutan-1-aminium hydrogen sulfate (CAS no 32503-27-8)was considered to be not classified to aquatic invertebrates as per the CLP regulations.

Key value for chemical safety assessment

EC50/LC50 for freshwater invertebrates:
156.38 mg/L

Additional information

Short term toxicity to aquatic invertebrates was reviewed for N, N, N-tributylbutan-1-aminium hydrogen sulfate (CAS no 32503-27-8) with two predicted data and one experimental report for read across tetrabutylammonium bromide (1643-19-2) are 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 five closest read across substances, the short term toxicity on aquatic invertebrates was predicted for N, N, N-tributylbutan-1-aminium hydrogen sulfate (CAS no 32503-27-8). EC50 value was estimated to be 156.38mg/L on the basis of mobility for Daphnia magna for 48 hrs duration.

Another prediction on short-term toxicity of the substance to invertebrate was done using EPI suite, ECOSAR version 1.1, 2017, based on the effects observed in 48 hr exposure. The lethal concentration (LC50) for the substance is estimated to be 1232.557 mg/L.

For the read across substance tetrabutylammonium bromide (CAS: 1643-19-2) by C. Pantani, et. al. (1995), a short term toxicity test (24 h) was undertaken to evaluate the effect of tetrabutylammonium bromide (TBABr) to Echinogammarus tibaldii, a benthic shredder amphipod with an important role in the detritus chain of rivers and streams. Organisms of the species E.tibaldii Pink & Stock (Crustacea, Amphipoda) were collected near the spring of the river Vera. The test was conducted following the guideline of OECD. The definitive tests were carried out in duplicate by adding 20 animals (Mature adult male) in each glass jar containing 250 mL of each precooled and aerated solution.The test carried out in static conditions without oxygenation; the animals were also not fed during experiment. After the experimental period the LC 50 value for tetrabutylammonium bromide (TBABr) (1643 -19 -2) for short term toxicity to aquatic invertebrates was determined to be >2000 mg/l.

On the basis of predicted results for N,N,N-tributylbutan-1-aminium hydrogen sulfate(CAS no 32503-27-8) and its read across, it can be considered that all the above weight of evidences has value greater than 100 mg/l which indicate that N,N,N-tributylbutan-1-aminium hydrogen sulfate (CAS no 32503-27-8) was not likely to be toxic to aquatic invertebrates at environmentally relevant concentrations and can be considered to be not classified as per the criteria of CLP regulation.