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

Short-term toxicity to aquatic invertebrates

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

short-term toxicity to aquatic invertebrates

Remarks:

Daphnia magna 48h EC50 (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 limited documentation / justification

Remarks:

QPRF report was not 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 (2 QMRF reports)

5. APPLICABILITY DOMAIN
Please refer to the attached document taken directly from the help file of Danish QSAR Database (2 QMRF reports)

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

Test organisms (species):

Daphnia magna

Details on test organisms:

QSAR model provides the predictions for Daphnia magna.

Test type:

other: QSAR model

Duration:

48 h

Dose descriptor:

EC50

Remarks:

Daphnia magna 48h EC50

Effect conc.:

4.373 mg/L

Remarks on result:

other: QSAR result

Details on results:

The prediction is a battery prediction derived using the following two models:
Leadscope: 3.811517 mg/L
SciQSAR: 4.934895 mg/L

Executive summary:

The 48h EC50 to Daphnia magna was predicted as 4.373206 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 aquatic invertebrates

Remarks:

Daphnia magna 48h EC50

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:

read-across (category approach) was performed using OECD QSAR Toolbox. Prediction report has been 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 OECD QSAR Toolbox prediction report (see attached):
Toxicity of the target chemical (2.73 mg/L) is predicted from category members using read-across based on 3 values within the range 1.50 - 2.90 mg/L from 3 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 further details).

GLP compliance:

no

Details on test organisms:

Data for category members covers the following species:
Daphnia magna

Duration:

48 h

Effect conc.:

2.73 mg/L

Remarks on result:

other: read-across result

Details on results:

The target chemical FALLS within applicability domain of the defined category (see attached document for further details).

Executive summary:

The 96h LC50 to Daphnia magna for the query substance was predicted as 2.73 mg/L using a read-across based on 5 values within the range 1.50 - 2.90 mg/L from 3 nearest neighbours. The query substance falls within the applicability domain of this category.

Description of key information

Geometric mean of the predictions from two different models was calculated.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

3.45 mg/L

Additional information

Geometric mean of the following two predictions was calculated:

Danish QSAR Database (QSAR prediction) = 4.373206 mg/L

OECD QSAR toolbox (Read-across prediction) = 2.73 mg/L