Multivariate QSBR modeling of biodehalogenation half‐lives of halogenated aliphatic hydrocarbons

Abstract

AbstractMultivariate quantitative structure‐biodegradability relationships (QSBRs) were developed for a series of 20 halogenated aliphatic hydrocarbons investigated for their microbial biodehalogenation (expressed as half‐lives). These QSBRs are based on a battery of quantum‐chemical descriptors and the use of the multivariate data analytical techniques principal component analysis (PCA) and partial least‐squares projections to latent structures (PLS). The developed models are introduced and discussed from a multivariate data analytical perspective, and much emphasis is placed on the elucidation of the predictive significance of the developed relationships. It is shown that multivariate QSBRs can be formulated for three sets of microorganisms and compounds. These QSBRs can be used to predict biodehalogenation properties for yet untested compounds.