Tetrakis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate

Carcinogenicity

Administrative data

Endpoint:

carcinogenicity, other

Remarks:

Qualitative prediction

Type of information:

(Q)SAR

Remarks:

CAESAR

Adequacy of study:

weight of evidence

Study period:

April 2016

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Data source

Reference

Reference Type:

other: QSAR models (27 models)

Title:

VEGA 1.1.1

Author:

Istituto di Ricerche Farmacologiche Mario Negri (Laboratory of Environmental Chemistry and Toxicology) and Kode srl

Year:

2015

Bibliographic source:

CAESAR project, EPA’s T.E.S.T. Software, DEMETRA project, EPISuite, Istituto di Ricerche Farmacologiche Mario Negri, ISS - ToxTree,

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: CAESAR

Version / remarks:

Qualitative prediction

Principles of method if other than guideline:

The model has been built as a Counter Propagation Artificial Neural Network (CP ANN). The neural network output consists of two values labeled as Positive and Non-Positive, both in the range [0,1] and with sum equal to 1; they represent how much the neuron in which the predicted compound falls belongs to the class of carcinogenic or non-carcinogenic compounds. The higher between these two values leads to the prediction. Full reference and details of the used formulas can be found in: Fjodorova N., Vračko M., Novič M., Roncaglioni A. and Benfenati E. New public QSAR model for carcinogenicity. Chemistry Central Journal (2010), 4 (Suppl 1):S3
The descriptors used by the CPANN are the following:
- PW5: Path/walk 5 - Randic shape index
- D/Dr6: Distance/detour ring index of order 6
- MATS2: Moran autocorrelation - lag 2/weighted by atomic polarizabilities
- EEig10: Eigenvalue 10 from edge adj. matrix weighted by edge degrees
- ESpm11: Spectral moment 11 from edge adj. matrix weighted by edge degrees
- ESpm9: Spectral moment 09 from edge adj. matrix weighted by dipole moments
- GGI2: Topological charge index of order 2
- JGI6: Mean topological charge index of order 6
- nRNNOx: Number of N-nitroso groups (aliphatic)
- nPO4: Number of phosphates/thiophosphates
- N_067: Number of Al2-NH atom centered fragments
- N_078: Number of Ar-N = X/X-N = X atom centered fragments
The descriptors were calculated, in the original model, by means of dragonX software and are now entirely calculated by an in-house software module in which they are implemented as described in: R. Todeschini and V. Consonni, Molecular Descriptors for Chemoinformatics, Wiley-VCH, 2009.

GLP compliance:

no

Remarks:

Qualitative prediction

Test material

Test material information

Constituent 1

Reference substance name:

Tetrakis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate

EC Number:

221-508-0

EC Name:

Tetrakis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate

Cas Number:

3126-80-5

Molecular formula:

C42H70O8

IUPAC Name:

1,2,4,5-tetrakis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate

Test material form:

liquid: viscous

Specific details on test material used for the study:

CAS number 3126-80-5
EC number: 221-508-0

Results and discussion

Effect levels

Remarks on result:

other: QSAR prediction

Remarks:

Prediction is NON-carcinogenic using CAESAR model

Target system / organ toxicity

Critical effects observed:

not specified

Applicant's summary and conclusion

Conclusions:

Prediction is NON-Carcinogen, but the result may be not reliable.
A check of the information given in the following section should be done, paying particular attention to the following issues:
- only moderately similar compounds with known experimental value in the training set have been found
- similar molecules found in the training set have experimental values that disagree with the predicted value

Executive summary:

Prediction is NON-carcinogenic using CAESAR model