Tetraoctylammonium bromide

Toxicity to aquatic algae and cyanobacteria

Link to relevant study record(s)

Reference

Endpoint:

toxicity to aquatic algae and cyanobacteria

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:

not specified

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:

no

Test organisms (species):

Desmodesmus subspicatus (previous name: Scenedesmus subspicatus)

Test type:

static

Water media type:

freshwater

Limit test:

no

Total exposure duration:

72 h

Key result

Duration:

72 h

Dose descriptor:

EC50

Effect conc.:

116.59 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

growth rate

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 ( not "h") )  )  and ("i" and ( not "j") )  )  and ("k" and ( not "l") )  )  and ("m" and ( not "n") )  )  and ("o" and ( not "p") )  )  and ("q" and ( not "r") )  )  and ("s" and "t" )  )

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 (!Undefined)Group All Lipid Solubility < 0.01 g/kg AND (!Undefined)Group CN Lipid Solubility < 0.4 g/kg AND Group All Aqueous Solubility < 0.000005 g/L AND Group All Aqueous Solubility < 0.00002 g/L AND Group All log Kow > 9 AND Group All Melting Point > 200 C AND Group CN Aqueous Solubility < 0.1 g/L AND Group CN log Kow > 4.5 AND Group CN Molecular Weight > 290 g/mol by Eye irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as (!Undefined)Group All Aqueous Solubility < 0.000005 g/L OR (!Undefined)Group All Aqueous Solubility < 0.00002 g/L OR (!Undefined)Group All log Kow < -3.1 OR (!Undefined)Group All log Kow > 9 OR (!Undefined)Group All Melting Point > 200 C OR (!Undefined)Group CN Aqueous Solubility < 0.1 g/L OR (!Undefined)Group CN log Kow > 4.5 OR Group All log Kow < -3.1 by Eye irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "i"

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

Domain logical expression index: "j"

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

Domain logical expression index: "k"

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

Domain logical expression index: "l"

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

Domain logical expression index: "m"

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

Domain logical expression index: "n"

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

Domain logical expression index: "o"

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

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Carboxylic acid ester by Organic Functional groups

Domain logical expression index: "q"

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

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as Unsaturated heterocyclic fragment by Organic Functional groups

Domain logical expression index: "s"

Parametric boundary:The target chemical should have a value of logP Multicase which is >= -0.29

Domain logical expression index: "t"

Parametric boundary:The target chemical should have a value of logP Multicase which is <= 0.548

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 algae predicted for Tetraoctylammonium bromide (CAS: 14866-33-2). Effect concentration i.e EC50 value estimated to be 116.59 mg/l for Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) for 72 hrs duration. It can be concluded that the Tetraoctylammonium bromide (CAS: 14866-33-2) likely to be not toxic to aquatic algae, 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 algae  predicted for Tetraoctylammonium bromide (CAS: 14866-33-2). Effect concentration i.e EC50 value estimated to be 116.59 mg/l for Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) for 72 hrs duration. It can be concluded that the Tetraoctylammonium bromide (CAS: 14866-33-2) likely to be not toxic to aquatic algae, 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 algae  predicted for Tetraoctylammonium bromide (CAS: 14866-33-2). Effect concentration i.e EC50 value estimated to be 116.59 mg/l for Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) for 72 hrs duration. It can be concluded that the Tetraoctylammonium bromide (CAS: 14866-33-2) likely to be not toxic to aquatic algae, hence it can be considered to be “not classified” as per the CLP classification criteria for aquatic environment.

Key value for chemical safety assessment

EC50 for freshwater algae:

116.59 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 algae by applying weight of evidence aprpoach 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 algae  predicted for Tetraoctylammonium bromide (CAS: 14866-33-2). Effect concentration i.e EC50 value estimated to be 116.59 mg/l for Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) for 72 hrs duration. It can be concluded that the Tetraoctylammonium bromide (CAS: 14866-33-2) likely to be not toxic to aquatic algae, 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 Toxicity to aquatic algae and cyanobacteria test was carried out according to US–EPA–660/9–78–018 test guidelines to study the effects of Methyloxirane on aquatic environment. The effective concentration EC50 to 50% of Selenastrum capricornutum at 96 hour(s) is 240 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 European Union Risk Assessment Report 1978, indic.ates that the

Toxicity to aquatic algae and cyanobacteria test s carried out to study the effects of Docosane in aquatic invertebrate.

The Effective concentration EC50 to 50% ofSkeletonema costatum at 96 h is 500 mg/l. It can be concluded that the Docosane is not toxic to the aquatic environment.

Thus based on the effect concentrations which is in the range 116.59 mg/l to500 mg/lgive the conclusion that test substanceTetraoctylammonium bromide (CAS: 14866-33-2)is likely to be non-toxic to aquatic algae at environmentally relevant concentrations and applying weight of evidence approach it can be considered to be “not classified” as per the CLP classification criteria.