Tetraoctylammonium bromide

Short-term toxicity to aquatic invertebrates

Link to relevant study record(s)

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

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:

no

Specific details on test material used for the study:

- Name of the test material: Tetraoctylammonium bromide
- IUPAC name: Tetraoctylammonium bromide
- Molecular formula: C32H68NBr
- Molecular weight: 546.8002 g/mol
- Smiles: CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[Br-]
- Inchi : 1S/C32H68N.BrH/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;/h5-32H2,1-4H3;1H/q+1;/p-1
- Substance type: Organic
- Physical form: Solid powder (off white)

Analytical monitoring:

no

Vehicle:

not specified

Test organisms (species):

Daphnia magna

Test type:

static

Water media type:

freshwater

Limit test:

no

Total exposure duration:

48 h

Key result

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

148.66 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

mobility

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" or "f" )  )  and "g" )  and ("h" and ( not "i") )  )  and ("j" and ( not "k") )  )  and "l" )  and "m" )  and "n" )  and "o" )  and ("p" and ( not "q") )  )  and ("r" and ( not "s") )  )  and "t" )  and ("u" and ( not "v") )  )  and ("w" and ( not "x") )  )  and ("y" and ( not "z") )  )  and ("aa" and ( not "ab") )  )  and ("ac" and ( not "ad") )  )  and ("ae" and ( not "af") )  )  and ("ag" and ( not "ah") )  )  and ("ai" and ( not "aj") )  )  and ("ak" and ( not "al") )  )  and ("am" and ( not "an") )  )  and ("ao" and ( not "ap") )  )  and ("aq" and "ar" )  )

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 Surfactants-Cationic by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "c"

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

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 Aliphatic Carbon [CH] OR Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Nitrogen, single bonds  [N{v+5}] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "f"

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

Domain logical expression index: "g"

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

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Surfactants-Cationic by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Vinyl/Allyl Halides by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as -CH2-  [linear] AND Linear C4 terminal chain  [CCC-CH3] AND Methyl  [-CH3] AND Quaternary amine by Bioaccumulation - metabolism alerts

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Tertiary amine by Bioaccumulation - metabolism alerts

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Slow by Bioaccumulation - metabolism half-lives ONLY

Domain logical expression index: "m"

Similarity boundary:Target: CCCCCCCCN{+}(.Br{-})(CCCCCCCC)(CCCCCCCC)CCCCCCCC
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "n"

Similarity boundary:Target: CCCCCCCCN{+}(.Br{-})(CCCCCCCC)(CCCCCCCC)CCCCCCCC
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "o"

Similarity boundary:Target: CCCCCCCCN{+}(.Br{-})(CCCCCCCC)(CCCCCCCC)CCCCCCCC
Threshold=80%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Stable form by Tautomers unstable

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Cyanamide form OR Hydroxyazo form - 1,5-H shift by Tautomers unstable

Domain logical expression index: "r"

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

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as Aliphatic nitriles (Hepatotoxicity) Rank B OR Organophosphates (Neurotoxicity) Rank A OR Thioalcohols (Hepatotoxicity) No rank OR Thiocarbamates/Sulfides (Hepatotoxicity) No rank by Repeated dose (HESS)

Domain logical expression index: "t"

Similarity boundary:Target: CCCCCCCCN{+}(.Br{-})(CCCCCCCC)(CCCCCCCC)CCCCCCCC
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "u"

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

Domain logical expression index: "v"

Referential boundary: The target chemical should be classified as Sulfenic acid derivative by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "w"

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

Domain logical expression index: "x"

Referential boundary: The target chemical should be classified as Sulfuric acid derivative by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "y"

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

Domain logical expression index: "z"

Referential boundary: The target chemical should be classified as Oxocarboxylic acid OR Perflourocarbons derivatives by Organic Functional groups (nested)

Domain logical expression index: "aa"

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

Domain logical expression index: "ab"

Referential boundary: The target chemical should be classified as Phenol OR Piperazine OR Pyrazole by Organic Functional groups (nested)

Domain logical expression index: "ac"

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

Domain logical expression index: "ad"

Referential boundary: The target chemical should be classified as Pyridine/ Pyridinium ion by Organic Functional groups (nested)

Domain logical expression index: "ae"

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

Domain logical expression index: "af"

Referential boundary: The target chemical should be classified as Surfactants - Anionic by Organic Functional groups (nested)

Domain logical expression index: "ag"

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

Domain logical expression index: "ah"

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

Domain logical expression index: "ai"

Referential boundary: The target chemical should be classified as Surfactants-Cationic by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "aj"

Referential boundary: The target chemical should be classified as Acrylates OR Aliphatic Amines by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "ak"

Referential boundary: The target chemical should be classified as Surfactants-Cationic by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "al"

Referential boundary: The target chemical should be classified as Acrylamides by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "am"

Referential boundary: The target chemical should be classified as Surfactants-Cationic by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "an"

Referential boundary: The target chemical should be classified as Benzyl Alcohols by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "ao"

Referential boundary: The target chemical should be classified as Surfactants-Cationic by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "ap"

Referential boundary: The target chemical should be classified as Methacrylates by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "aq"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.36

Domain logical expression index: "ar"

Parametric boundary:The target chemical should have a value of log Kow which is <= 10.1

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 on aquatic invertebrate was predicted Tetraoctylammonium bromide (CAS: 14866-33-2). Effect concentration i.e EC50 value was estimated to be 148.66 mg/l for Daphnia magna for 48 hrs duration. It was concluded that the Tetraoctylammonium bromide (CAS: 14866-33-2) was likely to be not toxic to aquatic invertebrate, hence it can be considered to be “not Classified” as per the CLP classification criteria for aquatic environment.

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 on aquatic invertebrate was predicted Tetraoctylammonium bromide (CAS: 14866-33-2). Effect concentration i.e EC50 value was estimated to be 148.66 mg/l for Daphnia magna for 48 hrs duration. It was concluded that the Tetraoctylammonium bromide (CAS: 14866-33-2) was likely to be not toxic to aquatic invertebrate, hence it can be considered to be “not Classified” as per the CLP classification criteria for aquatic environment.

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 on aquatic invertebrate was predicted Tetraoctylammonium bromide (CAS: 14866-33-2). Effect concentration i.e EC50 value was estimated to be 148.66 mg/l for Daphnia magna for 48 hrs duration. It was concluded that the Tetraoctylammonium bromide (CAS: 14866-33-2) was likely to be not toxic to aquatic invertebrate, hence it can be considered to be “not Classified” as per the CLP classification criteria for aquatic environment.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

148.66 mg/L

Additional information

Following studies includes predicted data and experimental data of target chemical and structurally similar read across to conclude the

Tetraoctylammonium bromide (CAS: 14866-33-2) toxicity towards the 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 on aquatic invertebrate was predicted Tetraoctylammonium bromide (CAS: 14866-33-2). Effect concentration i.e EC50 value was estimated to be 148.66 mg/l for Daphnia magna for 48 hrs duration. It was concluded that the Tetraoctylammonium bromide (CAS: 14866-33-2) was likely to be not toxic to aquatic invertebrate, hence it can be considered to be “not Classified” as per the CLP classification criteria for aquatic environment.

The predicted data is supported by the experimental data of structurally similar read across Methyloxirane (CAS: 75-56-9) from European Union Risk Assessment Report 2002, suggests that the Short-term toxicity to aquatic invertebrates test carried out according to US–EPA–660/3–75–009 test guidelines to study the effects of Methyloxirane on aquatic environment. test vessels were completely filled and sealed (closedsystem). Test condition were pH 8,0 – 8,1; 18 – 22 degree C; dissolved oxygen: 9.0 – 9.2 mg/l;Measured endpoint was immobilization.

The Effective concentration EC50 50% of Daphnia magna (Crustacea) at 48 hour(s) exposure period is 350 mg/l. It can be concluded that the Methyloxirane is not toxic to the aquatic environment.

Similar experimental study for another read across Docosane(CAS: 629-97-0) from Bulletin of Environmental Contamination and Toxicology 1980, indicats that the Short-term toxicity to aquatic invertebrates test as carried out according to the Methods for acute toxicity tests with fish, macroinvertebrates, and amphibians" (U.S. EPA 1975) to study the effects of Docosane on aquatic invertebrate. Daphnia magna (<24 hours old) used in these toxicity tests were from laboratory stocks cultured at EG&G, Bionomics. Water used to culture the organisms used in the initial tests was deionized reconstituted well water having a total hardness of 72 + 6 mg/L as CaCO3 and a pH of 7.0 + 0.2. Subsequently culture water was reconstituted according to U.S. EPA (1975) s a total Hardness of 173 _+ 13 mg/L as CaCO 3 and a pH of 8.0 - 0.2, to improve conditions for test organisms. If no mortality was observed in water flea populations exposed to a nominal concentration of approximately 500 mg/L, no additional concentrations were tested and the LC50 was estimated to be greater than the highest nominal concentration tested (>530 mg/L).

The Lethal concentration LD50 to 50% ofDaphnia magna at 48 h is 530 mg/L. Increasing trend of mortality was observed as effect measurement. It can be concluded form the mortality value that the Docosane is not toxic to the aquatic environment.

Thus based on the effect concentrations which is in the range 148.66 mg/l to530 mg/lgive the conclusion that test substanceTetraoctylammonium bromide (CAS: 14866-33-2)is likely to be non-toxic to aquatic invertebrate at environmentally relevant concentrations and applying weight of evidence approach it can be considered to be “not classified” as per the CLP classification criteria.