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Toxicity to microorganisms

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Reference
Endpoint:
toxicity to microorganisms
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:
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 (IUPAC): 4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride
- Name of test material (as cited in study report): Gentian Violet
- Molecular formula: C25H30ClN3
- Molecular weight: 407.986 g/mol
- Smiles notation): CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[Cl-]
- InChl : InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1
- Substance type: organic
- Physical state: Solid
Analytical monitoring:
not specified
Vehicle:
no
Test organisms (species):
Tetrahymena pyriformis
Test type:
static
Water media type:
freshwater
Limit test:
no
Total exposure duration:
48 h
Key result
Duration:
48 h
Dose descriptor:
other: IGC50
Effect conc.:
4.577 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
other: Growth
Remarks on result:
other: toxic

The prediction was based on dataset comprised from the following descriptors: IGC50
Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

((((((("a" or "b" or "c" or "d" )  and "e" )  and "f" )  and "g" )  and "h" )  and "i" )  and ("j" and "k" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Alkene OR Ammonium salt OR Aromatic amine OR Aryl by Organic Functional groups ONLY

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Alkene OR Ammonium salt OR Aromatic amine OR Overlapping groups by Organic Functional groups (nested) ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] OR Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Aliphatic Nitrogen, one aromatic attach [-N] OR Amino, aliphatic attach [-N<] OR Aromatic Carbon [C] OR Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Amine OR Anion OR Aromatic compound OR Cation OR Tertiary amine OR Tertiary mixed amine by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "e"

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: "f"

Referential boundary: The target chemical should be classified as Reactive unspecified by Acute aquatic toxicity MOA by OASIS ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Alkene AND Ammonium salt AND Aromatic amine AND Aryl by Organic Functional groups ONLY

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Alkene AND Ammonium salt AND Aromatic amine AND Aryl by Organic Functional groups ONLY

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Alkene AND Ammonium salt AND Aromatic amine AND Aryl by Organic Functional groups ONLY

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.393

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.21

Conclusions:
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 micro-organism predicted for 4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride (Cas no. 548-62-9). Effect concentration i.e EC50 value estimated to be 4.577 mg/l for Tetrahymena pyriformis for 48 hrs duration. It can be concluded that the 4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride (CAS: 548-62-9) likely to be toxic to micro-organism, 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 micro-organism predicted for 4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride (Cas no. 548-62-9). Effect concentration i.e EC50 value estimated to be 4.577 mg/l for Tetrahymena pyriformis for 48 hrs duration. It can be concluded that the 4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride (CAS: 548-62-9) likely to be toxic to micro-organism, hence it can be considered to benot classifiedas 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 micro-organism predicted for 4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride (Cas no. 548-62-9). Effect concentration i.e EC50 value estimated to be 4.577 mg/l for Tetrahymena pyriformis for 48 hrs duration. It can be concluded that the 4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride (CAS: 548-62-9) likely to be toxic to micro-organism, hence it can be considered to benot classifiedas per the CLP classification criteria for aquatic environment.

Key value for chemical safety assessment

EC50 for microorganisms:
4.577 mg/L

Additional information

Following studies for target substance includes predicted data from validated toolbox and experimental data of read across are summarized below to conclude the toxicity of 4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride (CAS: 548-62-9) towards micro-organism:

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 4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride (Cas no. 548-62-9). Effect concentration i.e EC50 value estimated to be 4.577 mg/l for Tetrahymena pyriformis for 48 hrs duration. It can be concluded that the 4-{bis[4-(dimethylamino)phenyl{methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride (CAS: 548-62-9) likely to be toxic to mico-organism, hence it can be considered to benot classifiedas per the CLP classification criteria for aquatic environment.

The availabe experimental study for read across Menadione (CAS: 58 -27 -5) from Saudi Journal of Biological Sciences 2017, suggests that

The minimal inhibitory concentration (MIC) of Staphylococcus aureus for Menadione in 24 h is 0.128 mg/L. It ca be concluded that the Menadione is toxic to the aquatic microorganism.

Thus based on the effect concentrations which is in the range 0.128 mg/L mg/l to 4.577 give the conclusion that test substance 4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride (CAS: 548-62-9) was likely to be toxic to micro-organism at environmentally relevant concentrations and can be considered to beAquatic Acute 1as per the CLP classification criteria.