Comparison of predictions of developmental toxicity for compounds of solvent data set

ABSTRACT

We have considered a series of 235 compounds technically classified as solvents. Chemically, they belong to different classes. Their potential developmental toxicity was evaluated using two models available on platform VEGA HUB; model CAESAR and the Developmental/ Reproductive Toxicity library (PG) model. Models provide beside the prediction of developmental toxicity additional information on similar compounds from models’ training sets. In the report, first, we compare the predictions. Second, the sets of similar compounds have been used to implement the clustering scheme. The Kohonen artificial neural network method has been applied as a clustering method. The clusters obtained have been discussed for both models.

KEYWORDS:

• Developmental toxicity
• VEGA HUB CAESAR model
• VEGA HUB PG model
• solvents
• Kohonen artificial neural network

Disclosure statement

No potential conflict of interest was reported by the author(s).

Supplementary material

Supplemental data for this article can be accessed at: https://doi.org/10.1080/1062936X.2022.2025614.

Additional information

Funding

The authors thank the Slovenian Research Agency (ARRS) and Chemicals Office of the Republic of Slovenia for financial support under contracts P1-017, P1-0208 and CRP 2019 V1-1914.