Trioctyl benzene-1,2,4-tricarboxylate

Respiratory sensitisation

Administrative data

Endpoint:

respiratory sensitisation, other

Remarks:

in silico

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

August 5, 2016

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 adequate and reliable documentation / justification

Justification for type of information:

The model is been assessed according to the OECD principles for the validation of QSAR, to generate a transparent, understandable, reproducible and verifiable result.

Data source

Reference

Reference 1

Reference Type:

other: Authoritative data base

Title:

Danish (Q)AR study for CAS no. 70969-58-3

Author:

Danish EPA

Year:

2015

Bibliographic source:

Danish (Q)SAR Database, Division of Diet, Disease Prevention and Toxicology, National Food Institute, Technical University of Denmark, http://qsar.food.dtu.dk

Reference 2

Reference Type:

other company data

Title:

Unnamed

Year:

2016

Report date:

2016

Materials and methods

Test guideline

Guideline:

other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals

Principles of method if other than guideline:

Battery algorithm
The models are made in three independent systems: CASE Ultra (CU), Leadscope Predictive Data Miner (LS) and SciQSAR (SQ). Based on predictions from each of the applied systems, a battery prediction is made using a so-called battery algorithm. The battery approach can give more reliable predictions and can also expand the applicability domain, which was shown in a previous pilot project including 32 different models and the three systems mentioned above (not published).

For the sensitisation endpoints, QSAR predictions are made in each of the independent QSAR model systems and combined into a battery prediction by using the criteria shown in the following table. The first column shows the total number of predictions (positive/negative) in domain. The next two columns show the number of positive and negative predictions, respectively. The final battery prediction based on the individual predictions is shown in the fourth column.

Total POS/NEG POS NEG Battery prediction (a) Remarks
in domain in domain in domain
3 3 0 POS_IN
3 0 3 NEG_IN
3 2 1 POS_IN
3 1 2 INC_OUT EXCEPT when CU and LS are both NEG_IN,
or (see remark) in this case the battery call is NEG_IN
NEG_IN

(a) POS, positive; NEG, negative; INC, inconclusive; IN, inside applicability domain; OUT, outside applicability domain.
(b) Less weight is put on an SQ POS compared to LS or CU POS in cases where LS and CU agree on a NEG in AD prediction, because SQ in many cases has lower specificity than LS and CU.

Test material

Test material information

Constituent 1

Reference substance name:

Trioctyl benzene-1,2,4-tricarboxylate

EC Number:

201-877-4

EC Name:

Trioctyl benzene-1,2,4-tricarboxylate

Cas Number:

89-04-3

Molecular formula:

C33H54O6

IUPAC Name:

1,2,4-trioctyl benzene-1,2,4-tricarboxylate

Results and discussion

Any other information on results incl. tables

Sensitisation	Exp	Battery	CASE Ultra	Leadscope	SciQSAR
Respiratory Sensitisation in Humans	NA	NEG_IN	INC_OUT	NEG_IN	NEG_IN

Applicant's summary and conclusion

Interpretation of results:

GHS criteria not met

Conclusions:

(Q)SAR predictions by Danish Environmental Protection Agency models indicates that the substance is not predicted to exhibit respiratory sensitisation.

Executive summary:

(Q)SAR predictions by Danish Environmental Protection Agency models indicates that the substance is not predicted to exhibit respiratory sensitisation.