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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 (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 3.3 and the QMRF report has been attached.
Principles of method if other than guideline:
Prediction was done using the OECD QSAR toolbox version 3.3.
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material: (3-aminopropyl)(methyl)amine
- Molecular formula: C4H12N2
- Molecular weight: 88.1528 g/mol
- Smiles notation: N(CCCN)C
- InChl: 1S/C4H12N2/c1-6-4-2-3-5/h6H,2-5H2,1H3
- Substance type: Organic
- Physical state: Liquid
Analytical monitoring:
not specified
Details on sampling:
No data available
Vehicle:
not specified
Details on test solutions:
No data available
Test organisms (species):
Tetrahymena pyriformis
Details on inoculum:
No data available
Test type:
static
Water media type:
freshwater
Total exposure duration:
48 h
Remarks on exposure duration:
No data available
Post exposure observation period:
No data available
Hardness:
No data available
Test temperature:
25 °C
pH:
No data available
Dissolved oxygen:
No data available
Salinity:
No data available
Conductivity:
No data available
Nominal and measured concentrations:
No data available
Details on test conditions:
No data available
Reference substance (positive control):
not specified
Key result
Duration:
48 h
Dose descriptor:
other: IGC50
Effect conc.:
355.575 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
other: Growth
Remarks on result:
other: Nontoxic
Details on results:
No data available
Results with reference substance (positive control):
No data available
Reported statistics and error estimates:
No data available

The prediction was based on dataset comprised from the following descriptors: IGC50
Estimation method: Takes average value from the 7 nearest neighbours
Domain  logical expression:Result: In Domain

(((((((("a" or "b" or "c" or "d" )  and ("e" and ( not "f") )  )  and ("g" and ( not "h") )  )  and ("i" and ( not "j") )  )  and "k" )  and "l" )  and ("m" and ( not "n") )  )  and ("o" and "p" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Primary amines AND Secondary amines by OECD HPV Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aliphatic Amines by US-EPA New Chemical Categories

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Narcotic Amine by Acute aquatic toxicity MOA by OASIS

Domain logical expression index: "d"

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

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.3

Domain logical expression index: "f"

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) >> C-Nitroso Compounds OR Radical >> Radical mechanism via ROS formation (indirect) >> p-Substituted Mononitrobenzenes OR SN1 OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> p-Substituted Mononitrobenzenes OR SN1 >> Nucleophilic substitution after glutathione-induced nitrenium ion formation OR SN1 >> Nucleophilic substitution after glutathione-induced nitrenium ion formation >> C-Nitroso Compounds by DNA binding by OASIS v.1.3

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OECD

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> P450 Mediated Activation to Isocyanates or Isothiocyanates OR Acylation >> P450 Mediated Activation to Isocyanates or Isothiocyanates >> Benzylamines-Acylation OR Michael addition OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Hydroquinones OR Schiff base formers OR Schiff base formers >> Chemicals Activated by P450 to Glyoxal  OR Schiff base formers >> Chemicals Activated by P450 to Glyoxal  >> Ethanolamines (including morpholine) OR Schiff base formers >> Chemicals Activated by P450 to Mono-aldehydes OR Schiff base formers >> Chemicals Activated by P450 to Mono-aldehydes >> Benzylamines-Schiff base OR SN1 OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines by DNA binding by OECD

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Non binder, non cyclic structure by Estrogen Receptor Binding

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Non binder, without OH or NH2 group OR Weak binder, OH group by Estrogen Receptor Binding

Domain logical expression index: "k"

Similarity boundary:Target: CNCCCN
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "l"

Similarity boundary:Target: CNCCCN
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Not classified by Oncologic Primary Classification

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as C-Nitroso and Oxime Type Compounds by Oncologic Primary Classification

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of log Kow which is >= -1.19

Domain logical expression index: "p"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.33

Validity criteria fulfilled:
not specified
Conclusions:
IGC50 value was estimated to be 355.574 mg/l when (3-aminopropyl) (methyl)amine was exposed to Tetrahymena pyriformis for 48 hours.
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 seven closest read across substances, toxicity on microorganisms was predicted for (3-aminopropyl)(methyl)amine (6291-84-5). IGC50 value was estimated to be 355.574 mg/l when (3-aminopropyl) (methyl)amine was exposed to Tetrahymena pyriformis for 48 hours.

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 seven closest read across substances, toxicity on microorganisms was predicted for (3-aminopropyl)(methyl)amine (6291-84-5). IGC50 value was estimated to be 355.574 mg/l when (3-aminopropyl) (methyl)amine was exposed to Tetrahymena pyriformis for 48 hours.

Key value for chemical safety assessment

Additional information

Based on the various experimental data and prediction data for the target chemical as well as RA chemical which was selected on the basis of structure similarity study have been reviewed to determine the toxic nature of (3-aminopropyl)(methyl)amine (6291-84-5) on the growth of microorganisms. The studies are as mentioned below:

 

In the first predicted report for the target chemical (3-aminopropyl)(methyl)amine (6291-84-5) QSAR 2017, Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the seven closest read across substances, toxicity on microorganisms was predicted for (3-aminopropyl)(methyl)amine (6291-84-5). IGC50 value was estimated to be 355.574 mg/l when (3-aminopropyl) (methyl)amine was exposed to Tetrahymena pyriformis for 48 hours.

 

Similarly in the second weight of evidence study for RA chemical 2-Aminoethanol (141-43-5) HSDB, 2017 study was conducted on the bacteria. Short term toxicity study of chemical 2-Aminoethanol by the exposure with microorganisms for observation of inhibition of NH3-Oxidation. Bacteria exposed for 2hrs with the chemical. After 2hrs inhibition of NH3-Oxidation was observed at the concentration of 12,200 mg/l. Based on the inhibition of NH3- Oxidation of Pseudomonas putida (bacteria) due to the exposure of chemical 2-Aminoethanol, the EC50 was 12,200 mg/l.

 

Similarly in the third weight of evidence study for the another RA chemical 2–methylamino-ethanol (109-83-1) iuclid dataset 2000, Short term toxicity of 2–methylamino- ethanol was studied on the growth of bacteria Pseudomonas putida for 17hrs. Pseudomonas putida exposed for 17hrs and no effect was observed after incubation with chemical. As there is no growth inhibition of bacterial cell due to the chemical 2–methylaminoethanol, the EC0 was determined to be 11500 mg/l. Thus based on the EC0 value it was concluded that 2-methylaminoethanol was consider as nontoxic.