Methyl 2-((tert-butoxycarbonyl)amino)-3-nitrobenzoate

Short-term toxicity to fish

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

short-term toxicity to fish

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 adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE: VEGA NIC (Calculation core version: 1.1.1)
2. MODEL: Fathead Minnow LC50 96h (EPA) (version 1.0.6)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: O=C(OC(C)(C)C)Nc1c(cccc1[N+](=O)[O-])C(=O)OC
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: Yes
5. APPLICABILITY DOMAIN: The compound is in the applicability domain of the model

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARs R6, May 2008

Principles of method if other than guideline:

Fathead Minnow LC50 96h (EPA) (version 1.0.6) is a model to estimate the short-term toxicity to fish.

Key result

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

3.77 mg/L

Details on results:

Prediction is LC50(96h) = 4.89 [-log(mol/l)] and:
- predicted substance could be out of the Applicability Domain of the model (AD Index = 0.85)
- only moderately similar compounds with known experimental value in the training set have been found
- accuracy of prediction for similar molecules found in the training set is good
- similar molecules found in the training set have experimental values that slightly disagree with the target compound predicted value
- the maximum error in prediction of similar molecules found in the training set has a low value, considering the experimental variability
- all atom centered fragment of the compound have been found in the compounds of the training set
- descriptors for this compound have values inside the descriptor range of the compounds of the training set.

Conclusions:

Prediction LC50 96h (in mg/l): 3.77 mg/l

Executive summary:

The short-term toxicity to fish was estimated using Fathead Minnow LC50 96h (EPA) (version 1.0.6) model. This is a valid model for this substance. Prediction LC50 96h (in mg/l): 3.77 mg/l

Reference 2

Endpoint:

short-term toxicity to fish

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 adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE: VEGA NIC (Calculation core version: 1.1.1)
2. MODEL: Fish LC50 classification (version 1.0.1-DEV)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: O=C(OC(C)(C)C)Nc1c(cccc1[N+](=O)[O-])C(=O)OC
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: Yes
5. APPLICABILITY DOMAIN: The compound is in the applicability domain of the model

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARs R6, May 2008

Principles of method if other than guideline:

Fish LC50 classification (version 1.0.1-DEV) is a model to estimate the short term toxicity to fish.

Key result

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

> 1 - < 10 mg/L

Details on results:

Prediction is Toxic-2 (between 1 and 10 mg/l), the result appears reliable:
- predicted substance is into the Applicability Domain of the model
- strongly similar compounds with known experimental value in the training set have been found
- similar molecules found in the training set have experimental values that agree with the predicted value
- accuracy of prediction for similar molecules found in the training set is good
- all atom centered fragment of the compound have been found in the compounds of the training set.
One or more relevant fragments were found:
T2_10; T3_1; T3_24

Conclusions:

Fish LC50: Prediction is Toxic-2 (between 1 and 10 mg/l)

Executive summary:

The short-term toxicity to fish was estimated using Fish LC50 classification (version 1.0.1-DEV). This is a valid model for this substance which falls into its applicability domain as explained in the attached reports. Fish LC50: Prediction is Toxic-2 (between 1 and 10 mg/l).

Description of key information

The short-term toxicity to fish was estimated using Fathead Minnow LC50 96h (EPA) (version 1.0.6) model. This is a valid model for this substance. Prediction LC50 96h (in mg/l): 3.77 mg/l.

The short-term toxicity to fish was estimated using Fish LC50 classification (version 1.0.1-DEV). This is a valid model for this substance which falls into its applicability domain as explained in the attached reports. Fish LC50: Prediction is Toxic-2 (between 1 and 10 mg/l).