Combining in Silico Tools with Multicriteria Analysis for Alternatives Assessment of Hazardous Chemicals: A Case Study of Decabromodiphenyl Ether Alternatives

Alternatives assessment is applied
for minimizing the risk of unintentionally
replacing a hazardous chemical with another hazardous chemical. Central
challenges are the diversity of properties to consider and the lack
of high-quality experimental data. To address this, a novel alternatives
assessment procedure was developed based on in silico data and multicriteria
decision analysis (MCDA) methods. As a case study, 16 alternatives
to the flame retardant decabromodiphenyl ether were considered. The
hazard properties included persistence (P), bioaccumulation potential
(B), toxicities (T), and mobility in water (M). Databases were consulted
and 2866 experimental data points were collected for the target chemicals;
however, these were mostly replicate data points for some hazard criteria
for a subset of alternatives. Therefore, in silico data and three
MCDA strategies were tested including heat mapping, multiattribute
utility theory (MAUT), and Elimination Et Choix Traduisant
la REalité (ELECTRE III). The heat map clearly showed
that none of the target chemicals are hazard-free, whereas MAUT and
ELECTRE III agreed on ranking the “least worst” choices.
This study identified several challenges and the complexity in the
alternatives assessment processes motivating more case studies combining
in silico and MCDA approaches.