4,4',4''-triaminotrityl alcohol

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 3.4 and the QMRF report has been attached.

Qualifier:

according to guideline

Guideline:

other: Estimated data

Principles of method if other than guideline:

Prediction was done using the OECD QSAR toolbox version 3.4.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material (IUPAC name): 4,4',4''-Triaminotrityl alcohol
- Molecular formula: C19H19N3O
- Molecular weight: 305.379 g/mol
- Smiles notation: C(c1ccc(N)cc1)(c1ccc(N)cc1)(c1ccc(N)cc1)O
- InChl: 1S/C19H19N3O/c20-16-7-1-13(2-8-16)19(23,14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,23H,20-22H2
- Substance type: Organic
- Physical state: Solid

Analytical monitoring:

not specified

Details on sampling:

No data available

Vehicle:

not specified

Test organisms (species):

Daphnia magna

Details on test organisms:

- Common name: Water flea

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Hardness:

250 mg/L CaCO3

Test temperature:

25 C

pH:

7.9 TO 8.0

Dissolved oxygen:

97- 99 %

Reference substance (positive control):

not specified

Key result

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

224.543 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

other: Intoxication

Remarks on result:

other: Not toxic to daphnia

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 7 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 ("n" and ( not "o") )  )  and ("p" and ( not "q") )  )  and ("r" and ( not "s") )  )  and ("t" and ( not "u") )  )  and ("v" and "w" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Anilines (Acute toxicity) AND Dianilines 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 nitrenium ion formation AND SN1 >> Nucleophilic attack after nitrenium ion formation >> Single-Ring Substituted Primary Aromatic Amines by DNA binding by OASIS v.1.4

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 Strong binder, NH2 group by Estrogen Receptor Binding

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as AN2 AND AN2 >> Michael-type addition to quinoid structures  AND AN2 >> Michael-type addition to quinoid structures  >> Substituted Anilines by Protein binding by OASIS v1.4

Domain logical expression index: "f"

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

Domain logical expression index: "g"

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

Domain logical expression index: "i"

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

Domain logical expression index: "j"

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

Domain logical expression index: "k"

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

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Not Related to an Existing ECOSAR Class by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "m"

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

Domain logical expression index: "n"

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

Domain logical expression index: "o"

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

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Oxyphenistain (Hepatotoxicity) Alert by Repeated dose (HESS)

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Thiocarbamates/Sulfides (Hepatotoxicity) No rank by Repeated dose (HESS)

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as No alert found by Protein binding alerts for skin sensitization by OASIS v1.4

Domain logical expression index: "s"

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-Carbonylsulfonamides by Protein binding alerts for skin sensitization by OASIS v1.4

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as No alert found by Protein binding alerts for Chromosomal aberration by OASIS v.1.2

Domain logical expression index: "u"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >> Nucleophilic addition to pyridonimine tautomer of aminopyridoindoles or aminopyridoimidazoles OR AN2 >> Nucleophilic addition to pyridonimine tautomer of aminopyridoindoles or aminopyridoimidazoles >> Heterocyclic Aromatic Amines OR Radical mechanism OR Radical mechanism >> ROS generation and direct attack of hydroxyl radical to the C8 position of nucleoside base OR Radical mechanism >> ROS generation and direct attack of hydroxyl radical to the C8 position of nucleoside base >> Heterocyclic Aromatic Amines OR SE reaction (CYP450-activated heterocyclic amines) OR SE reaction (CYP450-activated heterocyclic amines) >> Direct attack of arylnitrenium cation to the C8 position of nucleoside base OR SE reaction (CYP450-activated heterocyclic amines) >> Direct attack of arylnitrenium cation to the C8 position of nucleoside base >> Heterocyclic Aromatic Amines OR SR reaction (peroxidase-activated heterocyclic amines) OR SR reaction (peroxidase-activated heterocyclic amines) >> Direct attack of arylnitrenium radical to the C8 position of nucleoside base OR SR reaction (peroxidase-activated heterocyclic amines) >> Direct attack of arylnitrenium radical to the C8 position of nucleoside base >> Heterocyclic Aromatic Amines by Protein binding alerts for Chromosomal aberration by OASIS v.1.2

Domain logical expression index: "v"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.344

Domain logical expression index: "w"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.53

Validity criteria fulfilled:

not specified

Conclusions:

The EC50 value was estimated to be 225 mg/l when 4,4',4''-Triaminotrityl alcohol exposed to Daphnia magna for 48 hrs.

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 seven closest read across substances, toxicity on Daphnia magna predicted for4,4',4''-Triaminotrityl alcohol (467-62-9).The EC50 value was estimated to be225 mg/lwhen4,4',4''-Triaminotrityl alcohol exposed toDaphnia magna for 48 hrs.

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 seven closest read across substances, toxicity on Daphnia magna predicted for4,4',4''-Triaminotrityl alcohol (467-62-9).The EC50 value was estimated to be 225 mg/lwhen4,4',4''-Triaminotrityl alcohol exposed to Daphnia magna for 48 hrs.

 

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

225 mg/L

Additional information

Toxicity of chemical 4,4',4''-Triaminotrityl alcohol on the growth of aquatic life’s have been studied and concluded the nature and classification category on the basis of data obtain from various sources, RA chemicals and also from predicted QSAR reports which support the classification of the target chemical.

In the first weight of evidence study for 4,4',4''-Triaminotrityl alcohol(467-62-9) from QSAR toolbox version 3.4, 2017, Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the seven closest read across substances, toxicity on Daphnia magna predicted for4,4',4''-Triaminotrityl alcohol (467-62-9).The EC50 value was estimated to be225 mg/lwhen4,4',4''-Triaminotrityl alcohol exposed to Daphnia magna for 48 hrs.

 

Similarly in the another weight of evidence study for 4,4',4''-Triaminotrityl alcohol(467-62-9) from EPI suite 2017, Based on the prediction done by EPI suite, ECOSAR version 1.1, on the basis of similarity of structure to chemicals for which the aquatic toxicity has been previously measured by structure-activity relationships (SARs) program, the LC 50 value for short term toxicity to aquatic invertebrates was predicted. On the basis of this program, the LC 50 value for short term toxicity to aquatic invertebrates was predicted to be 296.457 mg/l for Tris(p-aminophenyl) methanol in 48 hrs. Based on this value it can be concluded that the substance Tris(p-aminophenyl)methanol is considered to be not toxic to aquatic environment and cannot  be classified in aquatic acute 1/chronic 1/chronic 2/chronic 3 category as per the criteria mentioned in CLP regulation.

 

Similarly in the third weight of evidence study for RA chemical (112-11-2), ecotoxicology. Study was conducted to determine the toxicity of chemical Sulfadimethoxine on the mobility of daphnia magna for 48hrs of exposure with chemical. Test was performed according to the U.S. Environmental Protection Agency guideline. Effect concentration of chemical on Freshwater daphnia was tested by static system. Different measured concentration was prepared by dissolving the Sulfadimethoxine with solvent carrier, 0.5% of dimethylsulphoxide (DMSO). Daphnia fed daily during the test. All water parameters measured daily. Immobilization was employed as an endpoint and considered to happen if no movement was detected for 15 s after gentle shaking of the test vehicle. Immobilization measured by probit analysis. Based on the immobilization of daphnia magna due to the exposure of chemical Sulfadimethoxine, the EC50 was 639.8 mg/l with 95 % CI was 396.10-883.5 MG/L for 24hrs exposure and 248 mg/l with 95 % CI was 199.20-296.8 mg/l for 48hrs. Thus it was concluded that the chemical was nontoxic and can be consider to be not classified as toxic to aquatic environment as per the CLP classification criteria.

 

Similarly in the fourth weight of evidence study for RA chemical 2-Amino-9,10-anthracenedion (117-79-3) Study was conducted to determine the toxicity of chemical 2-Amino-9,10-anthracenedion on the mobility of daphnia magna for 24hrs of exposure with chemical. Test was performed in the static system in which <24 h old Daphnis were used. After the exposure, based on the immobilization of daphnia magna due to the exposure of chemical 2-Amino-9,10-anthracenedion (2-amino-9,10-dihydroanthracene -9,10-dione), the EC50 was 278 mg/l after 24hrs exposure with chemical. Thus it was concluded that the chemical was nontoxic and can be consider to be not classified as toxic to aquatic environment as per the CLP classification criteria.

 

 

Thus based on the data available for 4,4',4''-Triaminotrityl alcohol(467-62-9), from various data sources ecotox, EPIsuite, publications and QSAR toolbox version 3.4, 4,4',4''-Triaminotrityl alcoholwas consider to be nontoxic and thus can be consider to be not classified as per the CLP classification criteria.