Modeling the transplacental transfer of small molecules using machine learning: a case study on per- and polyfluorinated substances (PFAS).

ABSTRACT:

Background

Despite their large numbers and widespread use, very little is known about the extent to which per- and polyfluoroalkyl substances (PFAS) can cross the placenta and expose the developing fetus.

Objective

The aim of our study is to develop a computational approach that can be used to evaluate the of extend to which small molecules, and in particular PFAS, can cross to cross the placenta and partition to cord blood.

Methods

We collected experimental values of the concentration ratio between cord and maternal blood (R_CM) for 260 chemical compounds and calculated their physicochemical descriptors using the cheminformatics package Mordred. We used the compiled database to, train and test an artificial neural network (ANN). And then applied the best pe

SUBMITTER: Abrahamsson D 

PROVIDER: S-EPMC9742309 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature