Magnesium dihydrogen di-L-aspartate

Toxicity to aquatic algae and cyanobacteria

Administrative data

Endpoint:

toxicity to aquatic algae and cyanobacteria

Type of information:

(Q)SAR

Adequacy of study:

key study

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 adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE
The Estimation Programs Interface (EPI) SuiteTM v4.11 contains the ECOlogical Structure Activity Relationship (ECOSAR) software

2. MODEL (incl. version number)
ECOSAR v1.11, June 19, 2002

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(O)C(N)CC(=O)O
CAS Num: 000056-84-8
Log Kow: -3.89
Water solubility: 8160 mg/L

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
For further information, please refer to the attached QSAR reporting format

5. APPLICABILITY DOMAIN
For further information, please refer to the attached QSAR reporting format

6. ADEQUACY OF THE RESULT
For further information, please refer to the attached QSAR reporting format

Data source

Reference

Reference Type:

other: QSAR

Title:

Unnamed

Year:

2019

Report date:

2019

Materials and methods

Test guideline

Qualifier:

no guideline followed

Principles of method if other than guideline:

- Software tool(s) used including version: The Estimation Programs Interface (EPI) SuiteTM v4.1 contains the ECOlogical Structure Activity Relationship (ECOSAR) software
- Model(s) used: ECOSAR v1.11
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

Aspartic acid

EC Number:

200-291-6

EC Name:

Aspartic acid

Cas Number:

56-84-8

Molecular formula:

C4H7NO4

IUPAC Name:

aspartic acid

Results and discussion

Effect concentrations

Effect concentrations 1

Key result

Duration:

96 h

Dose descriptor:

EC50

Effect conc.:

736 000 mg/L

Nominal / measured:

estimated

Basis for effect:

growth rate

Remarks on result:

other: Results for the aliphatic amines class

Effect concentrations 2

Key result

Duration:

96 h

Dose descriptor:

EC50

Effect conc.:

1 100 000 mg/L

Nominal / measured:

estimated

Basis for effect:

growth rate

Remarks on result:

other: Results for the Neutral Organics class

Applicant's summary and conclusion

Validity criteria fulfilled:

not applicable

Conclusions:

In the present QSAR prediction conducted with the EPISuite TM; ECOSAR v1.11 software. The program detected two functional groups present in the molecule which are considered to exhibit a more specific mode of toxicity, namely, aliphatic amines and neutral organics. In consideration of the results of all two chemical classes, two EC50 values are estimated. All EC50 values predicted for L-aspartic acid are far above the 100 mg/L limit concentration. Since the substance falls within the applicability domain of the used model and the predicted values are more than 10-fold greater than the water solubility, no toxic effects are expected to occur up to saturation limits.