3-phenyl-L-alanine

Short-term toxicity to fish

Administrative data

Endpoint:

short-term toxicity to fish

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: QSAR Toolbox 4.4.1; Database version: 4.4.1

2. MODEL (incl. version number): Fathead minnow 96h LC50 - Danish QSAR DB SciQSAR model (v.1.0)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: N[C@@H](Cc1ccccc1)C(
O)=O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF and/or QPRF or providing a link]
- Defined endpoint: LC50; Mortality; Pimephales promelas; 96 h
- Data gap filling method: SAR/QSAR prediction
- QMRF: http://qsardb.food.dtu.dk/download/qmrf/SQ_AYY.pdf

5. APPLICABILITY DOMAIN: The target chemical FALLS within the applicability domain

6. ADEQUACY OF THE RESULT
Target profiles (OECD principle 5 - Chemical and biological mechanisms)
- Predefined:
Profile criteria: US-EPA New Chemical Categories
Target profiles: Aliphatic Amines
- Endpoint Specific:
Profile criteria: Target profiles:
Aquatic toxicity classification by ECOSAR Acid moiety;
Aliphatic Amines
Acute aquatic toxicity MOA by OASIS Reactive unspecified
Acute aquatic toxicity classification by Verhaar (Modified) Class 5 (Not possible to classify
according to these rules)
- Empiric
Profile criteria Target profiles
Structure similarity [90%,100%]
Organic functional groups Amine, primary; Aryl; Carboxylic
acid; alpha-Aminocarboxylic acid;
Aliphatic amine, primary

Data source

Reference

Reference Type:

other company data

Title:

Unnamed

Year:

2021

Report date:

2021

Materials and methods

Principles of method if other than guideline:

- Software tool(s) used including version: QSAR Toolbox 4.4.1; Database version: 4.4.1; TPRF v4.4.1
- Model(s) used: Fathead minnow 96h LC50 - Danish QSAR DB SciQSAR model (v.1.0)
- Model description: http://qsardb.food.dtu.dk/download/qmrf/SQ_AYY.pdf
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'Cross-reference'
- Predicted endpoint (OECD Principle 1 - defined endpoint): Ecotoxicological Information -> Aquatic Toxicity -> Mortality -> LC50 -> 96 h -> Animalia (animals) -> Chordata (chordates) -> Actinopterygii (ray-finned fishes,spiny rayed fishes) -> Teleostei -> Pimephales promelas

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

3-phenyl-L-alanine

EC Number:

200-568-1

EC Name:

3-phenyl-L-alanine

Cas Number:

63-91-2

Molecular formula:

C9H11NO2

IUPAC Name:

phenylalanine

Test material form:

solid: particulate/powder

Remarks:

migrated information: powder

Sampling and analysis

Analytical monitoring:

not required

Test solutions

Vehicle:

no

Test organisms

Test organisms (species):

Pimephales promelas

Study design

Test type:

other: SAR/QSAR prediction

Total exposure duration:

96 h

Results and discussion

Effect concentrations

Key result

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

324 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

mortality (fish)

Remarks on result:

other: Data gap filling method: SAR/QSAR prediction: Fathead minnow 96h LC50 - Danish QSAR DB SciQSAR model

Applicant's summary and conclusion

Validity criteria fulfilled:

yes

Conclusions:

The estimation of the acute toxicity to fish by SAR/QSAR prediction Fathead minnow 96h LC50 - Danish QSAR DB SciQSAR model predicted a LC50 = 324 mg/L indicating that aquatic toxicity is unlikely to occur.