5-chloro-N-cyclohexylpentanamide

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 limited documentation / justification

Justification for type of information:

1. SOFTWARE: VegaNIC v.1.0.8

2. MODEL (incl. version number): Fish LC50 classification (version 1.0.1-DEV)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: C1CCC(CC1)NC(=O)CCCCCl

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
VEGA NIC, developed by IRCCS - Istituto di Ricerche Farmacologiche Mario Negri, meets the OECD principles for (Q)SAR model validation. More details are reported in the attached QMRF file.
- Defined endpoint: acute toxicity to Fish LC50

5. APPLICABILITY DOMAIN
All details are reported in the QSAR prediction reporting attached.

6. ADEQUACY OF THE RESULT
Prediction fits the purpose of classification and labelling.

Data source

Reference

Reference Type:

publication

Title:

Fish LC50 classification (version 1.0.1-DEV)

Year:

2013

Bibliographic source:

IRCCS - Istituto di Ricerche Farmacologiche Mario Negri

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

other: ECHA Guidance on information requirements and chemical safety assessment - Charpter R.06: QSAR and grouping of chemicals - May 2008.

Test guideline 2

Qualifier:

according to guideline

Guideline:

other: How to prepare registration and PPORD dossier - version 2.0 - September 2016.

Principles of method if other than guideline:

QSAR classification model for LC50 on generic fish based on fragments built by SarPy software.

Test material

Test material information

Constituent 1

Reference substance name:

5-chloro-N-cyclohexylpentanamide

EC Number:

605-156-9

Cas Number:

15865-18-6

Molecular formula:

C11H20ClNO

IUPAC Name:

5-chloro-N-cyclohexylpentanamide

Test material form:

other: not applicable for in silico study

Specific details on test material used for the study:

C1CCC(CC1)NC(=O)CCCCCl

Results and discussion

Effect concentrations

Key result

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

> 10 - < 100 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR predictions

Remarks on result:

other: QSAR predictions

Any other information on results incl. tables

Sublethal observations / clinical signs:

Prediction is Toxic-3 (between 10 and 100 mg/l), the result appears reliable since:

- 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.

Applicant's summary and conclusion

Conclusions:

Predicted LC50 to fish is between 10 and 100 mg/L.

Executive summary:

LC50 to fish for Pentanamide, 5-chloro-N-cyclohexyl- has been predicted between 10 and 100 mg/L by Fish LC50 classification (version 1.0.1-DEV) model.