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Short-term toxicity to aquatic invertebrates

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Reference
Endpoint:
short-term toxicity to aquatic invertebrates
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Data is from Advanced Chemistry Development (ACD/Labs) Software.
Qualifier:
according to
Guideline:
other: modeling database
Principles of method if other than guideline:
ACD/I-Lab v5.0.0.184 accept smiles of test item and provides the concentration of the compound in water predicted to be lethal to 50% of the exposed invertebrates. The value provided is supported by estimated Reliability Index (RI) which allows evaluation of the quality of predictions and the applicability domain of a corresponding model. There are 471 compounds were used for training set size and 118 compounds were used for Internal validation set size for Daphnia magna.
LC50 values for internal validation set compounds are predicted with RMSE of 0.5-0.6 log units when only predictions of moderate and high reliability (RI > 0.5) are considered, whereas such RI values in the high and moderate ranges are provided for at least around 60% of the corresponding validation sets.
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
Details on sampling:
No data available
Vehicle:
not specified
Details on test solutions:
No data available
Test organisms (species):
Daphnia magna
Details on test organisms:
No data available
Test type:
not specified
Water media type:
not specified
Limit test:
no
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:
No data available
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:
LC50
Effect conc.:
120 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
mortality
Remarks on result:
other: Nontoxic to daphnia
Details on results:
No data available
Results with reference substance (positive control):
No data available
Reported statistics and error estimates:
No data available
Validity criteria fulfilled:
not specified
Conclusions:
The LC50 value for daphnia magna from ACD labs for test item N-Methyl-1,3-propanediamine was predicted to be 120 mg/l.
Executive summary:

ACD labs predicted median Lethal Concentration (LC50) of daphnia magna using v5.0.0.184. The value is supported by estimated Reliability Index (RI). Based on this, the LC50 value for test item N-Methyl-1,3-propanediamine was predicted to be 120 mg/l for Daphnia magna. On the basis of predicted value it can be concluded that the substance N-Methyl-1,3-propanediamine is considered to be not toxic to aquatic environment as per the criteria mentioned in CLP regulation.

Description of key information

ACD labs predicted median Lethal Concentration (LC50) of daphnia magna using v5.0.0.184. The value is supported by estimated Reliability Index (RI). Based on this, the LC50 value for test item N-Methyl-1,3-propanediamine was predicted to be 120 mg/l for Daphnia magna. On the basis of predicted value it can be concluded that the substance N-Methyl-1,3-propanediamine is considered to be not toxic to aquatic environment as per the criteria mentioned in CLP regulation.

Key value for chemical safety assessment

EC50/LC50 for freshwater invertebrates:
120 mg/L

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 mobility of daphnia magna. The studies are as mentioned below:

According to the first predicted report for the (3-aminopropyl)(methyl)amine (6291-84-5) from ACD labs predicted median Lethal Concentration (LC50) of daphnia magna using v5.0.0.184. The value is supported by estimated Reliability Index (RI). Based on this, the LC50 value for test item N-Methyl-1,3-propanediamine was predicted to be 120 mg/l for Daphnia magna. On the basis of predicted value it can be concluded that the substance N-Methyl-1,3-propanediamine is considered to be not toxic to aquatic environment as per the criteria mentioned in CLP regulation.

 

In the second weight of evidence study for the (3-aminopropyl)(methyl)amine from QSAR toolbox 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 Daphnia magna predicted for (3-aminopropyl) (methyl)amine.The EC50 value was estimated to be 264.224 mg/l when (3-aminopropyl)(methyl)amine exposed to Daphnia magna for 48 hrs. Thus chemical was consider as nontoxic and can be consider to be not classified as toxic as per the CLP classification criteria.

 

Similarly in the third weight of evidence study for the (3-aminopropyl)(methyl)amine from EPISUITE 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 7898.092 mg/l for N-Methyl-1,3-propanediamine in 48 hrs. Based on this value it can be concluded that the N-Methyl-1,3-propanediamine is considered to be not toxic to aquatic environment and cannot be classified as toxic as per the criteria mentioned in CLP regulation.

 

Fourth study conducted for the RA chemical n-Butylamine (109-73-9) from HSDB and ECOTOX databases 2017 which was selected on the basis of structure similarities. Study for the evaluation of the effect of n-Butylamine on the growth and mobility of daphnia magna for 48hrs. Test was performed in static system. <24 hrs old Strain Lake Langedam daphnia were used in the study. Based on the inhibition of mobility of daphnia magna due to the exposure of chemical n-Butylamine, the EC50 was 100 mg/l. Thus based on the EC50 value it was concluded that n-Butylamine was consider as nontoxic and can be consider to be not classified as toxic as per the CLP classification criteria.

 

Similarly in the fifth weight of evidence study for the another RA chemical Bis((dimethylamino)-methyl)methane (110-95-2) from CEOTOX databases Determination of short term toxicity of chemical Bis((dimethylamino)-methyl)methane on the mobility of daphnia magna. Study was conducted under the static system in which <24 hours old daphnia exposed with chemical for 24hrs. After the exposure effect concentration was observed at which 50% daphnia immobilized. Based on the immobilization of daphnia magna due to the contact with chemical N,N,N',N'-Tetramethyl-1,3-propanediamine for 24 hrs, the EC50 was 107 mg/l with the 95% confidence interval of 90.5 – 125 mg/l.

 

 

Thus based on the above data sources for target chemical (3-aminopropyl)(methyl)amine from various experimental studies and predicted studies from QSAR, ACD LAB, EPISUITE, HSDB, it was summarized that the chemical was nontoxic and can be consider to be not classified as toxic as per the CLP classification criteria.