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Diss Factsheets

Ecotoxicological information

Toxicity to aquatic algae and cyanobacteria

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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 (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
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:
OECD Guideline 201 (Alga, Growth Inhibition Test)
Principles of method if other than guideline:
Prediction is done using 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
Vehicle:
not specified
Test organisms (species):
Desmodesmus subspicatus (previous name: Scenedesmus subspicatus)
Test type:
static
Water media type:
freshwater
Total exposure duration:
72 h
Test temperature:
Mean: 21.5 °C, Min: 21 °C, Max: 22 °C
Details on test conditions:
No data available
Reference substance (positive control):
not specified
Key result
Duration:
72 h
Dose descriptor:
EC50
Effect conc.:
107.484 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
growth rate
Remarks on result:
other: No more information

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 6 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 ( not "m") )  )  and ("n" and ( not "o") )  )  and ("p" and ( not "q") )  )  and ("r" and ( not "s") )  )  and ("t" and "u" )  )

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 Bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "h"

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

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Halogens by Groups of elements

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 15 - Nitrogen N AND Group 16 - Oxygen O by Chemical elements

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Group 16 - Sulfur S by Chemical elements

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Alcohol AND Aniline AND Aryl AND Dianilines by Organic Functional groups

Domain logical expression index: "m"

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

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Alcohol AND Aniline AND Aryl AND Dianilines by Organic Functional groups

Domain logical expression index: "o"

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

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [C] AND Aliphatic Carbon, two phenyl attach [-C-]  AND Aliphatic Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C] AND Hydroxy, aliphatic attach [-OH] AND Olefinic carbon [=CH- or =C<] AND Tertiary Carbon by Organic functional groups (US EPA)

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Nitro, aromatic attach [-NO2] by Organic functional groups (US EPA)

Domain logical expression index: "r"

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

Domain logical expression index: "s"

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 nitrenium ion formation OR SN1 >> Nucleophilic attack after nitrenium ion formation >> Single-Ring Substituted Primary Aromatic Amines by DNA alerts for AMES by OASIS v.1.4

Domain logical expression index: "t"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.522

Domain logical expression index: "u"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.8

Validity criteria fulfilled:
not specified
Conclusions:
The EC50 value was estimated to be 107.48 mg/l when4,4',4''-Triaminotrityl alcohol (467-62-9)exposed toDesmodesmus subspicatus (previous name: Scenedesmus subspicatus)for 72 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 six closest read across substances, toxicity on Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) predicted for 4,4',4''-Triaminotrityl alcohol (467-62-9).The EC50 value was estimated to be 107.48 mg/l when4,4',4''-Triaminotrityl alcohol (467-62-9)exposed toDesmodesmus subspicatus (previous name: Scenedesmus subspicatus)for 72 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 six closest read across substances, toxicity on Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) predicted for 4,4',4''-Triaminotrityl alcohol (467-62-9).The EC50 value was estimated to be 107.48 mg/l when4,4',4''-Triaminotrityl alcohol (467-62-9)exposed to Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) for 72 hrs.

Key value for chemical safety assessment

EC50 for freshwater algae:
107.48 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 six closest read across substances, toxicity on Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) predicted for 4,4',4''-Triaminotrityl alcohol (467-62-9).The EC50 value was estimated to be 107.48 mg/l when4,4',4''-Triaminotrityl alcohol (467-62-9)exposed to Desmodesmus subspicatus (previous name: Scenedesmus subspicatus)for 72 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 using the EPI Suite ECOSAR version 1.11, the short term toxicity on green algae was predicted for test substance Tris(p-aminophenyl) methanol. On the basis of effects observed in a static freshwater system, the effect concentration EC50 value of the substance is estimated to be191.688 mg/l for green algae for 96 hrs.. Based on this value, it can be concluded that the test chemical Tris(p-aminophenyl)methanol can be considered as non-toxic to green algae at environmentally relevant concentrations and can be considered not-classified as per the CLP classification criteria.

 

 

 Similarly in the third weight of evidence study for RA chemical (106-47-8), ecotox databases 2017, Study was conducted to determine the toxicity of chemical 4-Chloroaniline on the growth of daphnia magna. Test was performed in the static system for a very short period (>=49 - <=79) Minute(s). After the exposure no effect was observed on the photosynthesis rate of green algae. Based on the Photosynthesis reduction of green algae (Scenedesmus Subspicatus) due to the exposure of chemical 4-Chloroaniline, the NOEC was 250 mg/l. 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, databases 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.