Quantitative consensus of bioaccumulation models for integrated testing strategies

Alberto Fernández, Anna Lombardo, Robert Rallo, Alessandra Roncaglioni, Francesc Giralt, Emilio Benfenati

Research output: Contribution to journalArticle

Abstract

A quantitative consensus model based on bioconcentration factor (BCF) predictions obtained from five quantitative structure-activity relationship models was developed for bioaccumulation assessment as an integrated testing approach for waiving. Three categories were considered: non-bioaccumulative, bioaccumulative and very bioaccumulative. Five in silico BCF models were selected and included into a quantitative consensus model by means of the continuous formulation of Bayes' theorem. The discrete likelihoods commonly used in the qualitative Bayesian model were substituted by probability density functions to reduce the loss of information that occurred when continuous BCF values were distributed across the three bioaccumulation categories. Results showed that the continuous Bayesian model yielded the best classification predictions compared not only to the discrete Bayesian model, but also to the individual BCF models. The proposed quantitative consensus model proved to be a suitable approach for integrated testing strategies for continuous endpoints of environmental interest.

Original languageEnglish
Pages (from-to)51-58
Number of pages8
JournalEnvironment International
Volume45
Issue number1
DOIs
Publication statusPublished - Sep 15 2012

Fingerprint

bioaccumulation
probability density function
prediction
bioconcentration factor

Keywords

  • Bayesian theory
  • Bioaccumulation
  • ITS
  • QSAR integration
  • Quantitative consensus

ASJC Scopus subject areas

  • Environmental Science(all)

Cite this

Quantitative consensus of bioaccumulation models for integrated testing strategies. / Fernández, Alberto; Lombardo, Anna; Rallo, Robert; Roncaglioni, Alessandra; Giralt, Francesc; Benfenati, Emilio.

In: Environment International, Vol. 45, No. 1, 15.09.2012, p. 51-58.

Research output: Contribution to journalArticle

@article{02e653c5ce1f48fe909ef094dd20e9bf,
title = "Quantitative consensus of bioaccumulation models for integrated testing strategies",
abstract = "A quantitative consensus model based on bioconcentration factor (BCF) predictions obtained from five quantitative structure-activity relationship models was developed for bioaccumulation assessment as an integrated testing approach for waiving. Three categories were considered: non-bioaccumulative, bioaccumulative and very bioaccumulative. Five in silico BCF models were selected and included into a quantitative consensus model by means of the continuous formulation of Bayes' theorem. The discrete likelihoods commonly used in the qualitative Bayesian model were substituted by probability density functions to reduce the loss of information that occurred when continuous BCF values were distributed across the three bioaccumulation categories. Results showed that the continuous Bayesian model yielded the best classification predictions compared not only to the discrete Bayesian model, but also to the individual BCF models. The proposed quantitative consensus model proved to be a suitable approach for integrated testing strategies for continuous endpoints of environmental interest.",
keywords = "Bayesian theory, Bioaccumulation, ITS, QSAR integration, Quantitative consensus",
author = "Alberto Fern{\'a}ndez and Anna Lombardo and Robert Rallo and Alessandra Roncaglioni and Francesc Giralt and Emilio Benfenati",
year = "2012",
month = "9",
day = "15",
doi = "10.1016/j.envint.2012.03.004",
language = "English",
volume = "45",
pages = "51--58",
journal = "Environmental International",
issn = "0160-4120",
publisher = "Elsevier Limited",
number = "1",

}

TY - JOUR

T1 - Quantitative consensus of bioaccumulation models for integrated testing strategies

AU - Fernández, Alberto

AU - Lombardo, Anna

AU - Rallo, Robert

AU - Roncaglioni, Alessandra

AU - Giralt, Francesc

AU - Benfenati, Emilio

PY - 2012/9/15

Y1 - 2012/9/15

N2 - A quantitative consensus model based on bioconcentration factor (BCF) predictions obtained from five quantitative structure-activity relationship models was developed for bioaccumulation assessment as an integrated testing approach for waiving. Three categories were considered: non-bioaccumulative, bioaccumulative and very bioaccumulative. Five in silico BCF models were selected and included into a quantitative consensus model by means of the continuous formulation of Bayes' theorem. The discrete likelihoods commonly used in the qualitative Bayesian model were substituted by probability density functions to reduce the loss of information that occurred when continuous BCF values were distributed across the three bioaccumulation categories. Results showed that the continuous Bayesian model yielded the best classification predictions compared not only to the discrete Bayesian model, but also to the individual BCF models. The proposed quantitative consensus model proved to be a suitable approach for integrated testing strategies for continuous endpoints of environmental interest.

AB - A quantitative consensus model based on bioconcentration factor (BCF) predictions obtained from five quantitative structure-activity relationship models was developed for bioaccumulation assessment as an integrated testing approach for waiving. Three categories were considered: non-bioaccumulative, bioaccumulative and very bioaccumulative. Five in silico BCF models were selected and included into a quantitative consensus model by means of the continuous formulation of Bayes' theorem. The discrete likelihoods commonly used in the qualitative Bayesian model were substituted by probability density functions to reduce the loss of information that occurred when continuous BCF values were distributed across the three bioaccumulation categories. Results showed that the continuous Bayesian model yielded the best classification predictions compared not only to the discrete Bayesian model, but also to the individual BCF models. The proposed quantitative consensus model proved to be a suitable approach for integrated testing strategies for continuous endpoints of environmental interest.

KW - Bayesian theory

KW - Bioaccumulation

KW - ITS

KW - QSAR integration

KW - Quantitative consensus

UR - http://www.scopus.com/inward/record.url?scp=84860547754&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84860547754&partnerID=8YFLogxK

U2 - 10.1016/j.envint.2012.03.004

DO - 10.1016/j.envint.2012.03.004

M3 - Article

C2 - 22572117

AN - SCOPUS:84860547754

VL - 45

SP - 51

EP - 58

JO - Environmental International

JF - Environmental International

SN - 0160-4120

IS - 1

ER -