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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Administrative data

carcinogenicity, other
Qualitative prediction
Type of information:
Adequacy of study:
weight of evidence
Study period:
April 2016
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 Type:
other: QSAR models (27 models)
VEGA 1.1.1
Istituto di Ricerche Farmacologiche Mario Negri (Laboratory of Environmental Chemistry and Toxicology) and Kode srl
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
according to 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:
Qualitative prediction

Test material

Constituent 1
Chemical structure
Reference substance name:
Tetrakis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
EC Number:
EC Name:
Tetrakis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
Cas Number:
Molecular formula:
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
Prediction is NON-carcinogenic using CAESAR model

Target system / organ toxicity

Critical effects observed:
not specified

Applicant's summary and conclusion

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