Propanamide, N-[2-(4-phenoxyphenoxy)ethyl]-

Short-term toxicity to fish

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

short-term toxicity to fish

Remarks:

Fathead minnow 96h LC50 (in mg/L)

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

16-02-2018

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

Remarks:

No QPRF was provided as model output

Justification for type of information:

1. SOFTWARE
Danish QSAR Database

2. MODEL (incl. version number)
Two models incorporated into Danish QSAR Database were used:
a) Leadscope
b) SciQSAR

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
c1(OCCNC(=O)CC)ccc(Oc2ccccc2)cc1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to the attached document taken directly from the help file of Danish QSAR Database (QMRF)

5. APPLICABILITY DOMAIN
Please refer to the attached document taken directly from the help file of Danish QSAR Database (QMRF)

6. ADEQUACY OF THE RESULT
No QPRF report was provided by the tool but the query substance falls within the applicability domain of the model.

Qualifier:

no guideline followed

Principles of method if other than guideline:

Leadscope: Developed using partial least squares (PLS) regression. The model is proprietary within the Leadscope software.
SciQSAR: Developed using partial least squares (PLS) regression. The model is proprietary within the SciQSAR software.

GLP compliance:

no

Details on test organisms:

QSAR model is providing predictions for Fathead minnow

Test type:

other: QSAR

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

2.136 mg/L

Remarks on result:

other: QSAR result

Details on results:

The prediction is a battery prediction derived using the following two models:
Leadscope: 3.465596 mg/L
SciQSAR: 0.8055785 mg/L

Executive summary:

The 96h LC50 to Fathead Minnow was predicted as 2.135587 mg/L using Danish QSAR Database. This prediction was derived as a battery of the results from two different models: Leadscope and SciQSAR.

Reference 2

Endpoint:

short-term toxicity to fish

Type of information:

read-across based on grouping of substances (category approach)

Adequacy of study:

supporting study

Study period:

16-02-2018

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other:

Remarks:

Category approach using OECD QSAR Toolbox. Prediction report is attached

Justification for type of information:

1. SOFTWARE
OECD QSAR Toolbox

2. MODEL (incl. version number)
Category approach (read-across) using OECD QSAR Toolbox v3.4.0.17

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
c1(OCCNC(=O)CC)ccc(Oc2ccccc2)cc1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The substances included into the category approach were structurally similar to the query substance.

5. APPLICABILITY DOMAIN
Please refer to the attached prediction summary report

6. ADEQUACY OF THE RESULT
The substances included into the category approach were structurally similar to the query substance.

Qualifier:

no guideline followed

Principles of method if other than guideline:

Extract from the OECD QSAR Toolbox prediction report:
Toxicity of the target chemical (4.11 mg/L) is predicted from category members using read-across based on 5 values within the range 0.465 - 5.92 mg/L from 5 nearest neighbours compared by prediction descriptors. Category members are single chemicals or mixtures and are selected based on the profile of the target chemical. Only chemicals having experimental data are listed in the category. The target chemical FALLS within applicability domain of the prediction (see Section 4.3 of the attached report for details).

GLP compliance:

no

Details on test organisms:

Data for category members covers the following species:
Pimephales promelas

Test type:

other: Category approach (read-across)

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

4.11 mg/L

Remarks on result:

other: Read-across result

Executive summary:

The 96h LC50 to Pimephales promelas for the query substance was predicted as 4.11 mg/L using a read-across based on 5 values within the range 0.465 -5.92 mg/L from 5 nearest neighbours. The query substance falls within the applicability domain of this category.

Description of key information

Geometric mean of the two predictions was derived.

Key value for chemical safety assessment

Fresh water fish

Fresh water fish

Effect concentration:

2.97 mg/L

Additional information

Geometric mean of the following two predictions was calculated:

Danish QSAR Database (QSAR prediction) = 2.135587 mg/L

OECD QSAR toolbox (Read-across prediction) = 4.11 mg/L