5,6,7,8-tetrahydroquinoline

Acute Toxicity: oral

Administrative data

Endpoint:

acute toxicity: oral

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2018

Reliability:

1 (reliable without restriction)

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:

ACD/Percepta LD50 Rat Oral

2.MODEL (INCL.VERSION NUMBER):

ACD/Percepta 2017, LD50 Rat Oral v.1.2

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL

C1CCC2=C(C1)C=CC=N2

4.SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL:

This above mentioned tool was selected according to the OECD Guidance Documents on the Validation of (Q)SAR Models:
-Document on the Validation of (Quantitative) Structure Acitivity Relationship models; OECD series on testing and assessment N°69. ENV/JM/MONO(2007)2

5. APPLICABILITY DOMAIN:

The applicability domain of predictions is assessed using the Reliability Index (RI). This index provides values in a range from 0 to 1 and gives an evaluation of whether a target compound falls within the model applicability domain. Estimation of the RI takes into account the following two aspects: i) similarity of the tested compound to the training set and ii) the consistency of experimental values for similar compounds. For RI values lower than 0.3 the target compound is considered outside the model AD and the prediction is assessed as not reliable.

6. ADEQUACY OF THE RESULT

The QSAR prediction for Acute oral/rat LD50 was assessed as moderately reliable.

Data source

Reference

Reference Type:

other: in silico prediction

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: OECD Series on testing and Assessment N° 69.

Version / remarks:

ENV/JM/MONO (2007)2

Deviations:

not specified

Test material

Test material information

Constituent 1

Reference substance name:

5,6,7,8-tetrahydroquinoline

EC Number:

234-030-2

EC Name:

5,6,7,8-tetrahydroquinoline

Cas Number:

10500-57-9

Molecular formula:

C9H11N

IUPAC Name:

5,6,7,8-tetrahydroquinoline

Results and discussion

Effect levels

Key result

Dose descriptor:

LD50

Effect level:

1 300 mg/kg bw

Any other information on results incl. tables

This study was designated to generate estimated "in silico"(non-testing) data to be used for the hazard assessment of the substance.

The table below shows the result obtained:

ENDPOINT	RELIABILITY INDEX	RELIABILITY ASSESSMENT
LD50(rat) = 1300 mg/kg	0.58	Moderate Reliable

Applicant's summary and conclusion

Interpretation of results:

Category 4 based on GHS criteria

Conclusions:

ACUTE TOX. cat.4
prediction call: LD50= 1300 mg/kg
reliability assessment: moderate reliable

Executive summary:

The applicability domain of predictions is assessed using the Reliability Index (RI). This index provides values in a range from 0 to 1 and gives an evaluation of whether a submitted compound falls within the model applicability domain (RI>0.3). Estimation of the RI takes into account the following two aspects: similarity of the tested compound to the training set and the consistency of experimental values for similar compounds.The target compound is included in the applicability domain of the model since RI is equal to 0.58.

The identified analogues of 5,6,7,8-tetrahydroquinoline exhibit moderate similarity with respect to 5,6,7,8-tetrahydroquinoline (similarity index ranging from 0.70 to 0.82), meaning that the target is moderately represented in the training set of the model. Experimental LD50 values for the traing set analogues are in the range 330 – 6700 mg/kg.

For the target, a reliability index equal to 0.58 was calculated, corresponding to a moderate reliable prediction. In fact, a limited uncertainty was associated to the LD₅₀prediction, due to the following main issue experimental data of structural analogues: wide range of LD₅₀values (330 – 6700 mg/kg).