title: A comparative survey of chemistry-driven in silico methods to identify hazardous substances under REACH.
abstract: This paper presents an inventory of in silico screening tools to identify substance properties of concern under the European chemicals' legislation REACH. The objective is to support the selection and implementation of appropriate tools as building blocks within integrated testing strategies (ITS). The relevant concerns addressed are persistence, bioaccumulation potential, acute and long-term aquatic toxicity, PBT/vPvB properties ((very) persistent, (very) bioaccumulative, toxic), CMR (carcinogenicity, mutagenicity, reproductive toxicity), endocrine disruption and skin sensitisation. The inventory offers a comparative evaluation of methods with respect to the underlying algorithms (how does the method work?) and the applicability domains (when does the method work?) as well as their limitations (when does the method not work?). The inventory explicitly addresses the reliability of predictions of different in silico models for diverse chemicals by applicability domain considerations. The confidence in predictions can be greatly improved by consensus modelling that allows for taking conflicting results into account. The inventory is complemented by a brief discussion of socio-economic tools for assessing the potential efficiency gains of using in silico methods compared to traditional in vivo testing of chemical hazards.
authors.affiliation: Analytisches Laboratorium, Bahnhofstr. 1, 24816 Luhnstedt, Germany. nendza@al-luhnstedt.de
authors.forename: Monika
authors.initials: M
authors.lastname: Nendza
authors.forename: Silke
authors.initials: S
authors.lastname: Gabbert
authors.forename: Ralph
authors.initials: R
authors.lastname: Kühne
authors.forename: Anna
authors.initials: A
authors.lastname: Lombardo
authors.forename: Alessandra
authors.initials: A
authors.lastname: Roncaglioni
authors.forename: Emilio
authors.initials: E
authors.lastname: Benfenati
authors.forename: Romualdo
authors.initials: R
authors.lastname: Benigni
authors.forename: Cecilia
authors.initials: C
authors.lastname: Bossa
authors.forename: Sebastian
authors.initials: S
authors.lastname: Strempel
authors.forename: Martin
authors.initials: M
authors.lastname: Scheringer
authors.forename: Alberto
authors.initials: A
authors.lastname: Fernández
authors.forename: Robert
authors.initials: R
authors.lastname: Rallo
authors.forename: Francesc
authors.initials: F
authors.lastname: Giralt
authors.forename: Sabcho
authors.initials: S
authors.lastname: Dimitrov
authors.forename: Ovanes
authors.initials: O
authors.lastname: Mekenyan
authors.forename: Frank
authors.initials: F
authors.lastname: Bringezu
authors.forename: Gerrit
authors.initials: G
authors.lastname: Schüürmann
mesh_terms: D000818:Animals; D058735:Environmental Policy / Q000331:legislation & jurisprudence; D004785:Environmental Pollutants / Q000737:chemistry / Q000633:toxicity; D005060:Europe; D006078:Government Programs; D033161:Government Regulation; D015386:Hazardous Substances / Q000737:chemistry / Q000633:toxicity; D006801:Humans; D008962:Models, Theoretical; D011237:Predictive Value of Tests; D021281:Quantitative Structure-Activity Relationship; D018675:Toxicity Tests / Q000379:methods* / Q000592:standards / Q000706:statistics & numerical data
chemical_list: D004785:Environmental Pollutants; D015386:Hazardous Substances