TY - JOUR

T1 - A comparative survey of chemistry-driven in silico methods to identify hazardous substances under REACH

AU - Nendza, Monika

AU - Gabbert, Silke

AU - Kühne, Ralph

AU - Lombardo, Anna

AU - Roncaglioni, Alessandra

AU - Benfenati, Emilio

AU - Benigni, Romualdo

AU - Bossa, Cecilia

AU - Strempel, Sebastian

AU - Scheringer, Martin

AU - Fernández, Alberto

AU - Rallo, Robert

AU - Giralt, Francesc

AU - Dimitrov, Sabcho

AU - Mekenyan, Ovanes

AU - Bringezu, Frank

AU - Schüürmann, Gerrit

N1 - Copyright © 2013 Elsevier Inc. All rights reserved.

PY - 2013/8/1

Y1 - 2013/8/1

N2 - 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.

AB - 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.

KW - Chemistry

KW - Animals

KW - Environmental Policy

KW - Environmental Pollutants

KW - Europe

KW - Government Programs

KW - Government Regulation

KW - Hazardous Substances

KW - Humans

KW - Models, Theoretical

KW - Predictive Value of Tests

KW - Quantitative Structure-Activity Relationship

KW - Toxicity Tests

UR - http://www.scopus.com/inward/record.url?scp=84877125015&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/ee8d22a0-1026-38de-86b9-12046c40c195/

U2 - 10.1016/j.yrtph.2013.05.007

DO - 10.1016/j.yrtph.2013.05.007

M3 - Journal articles

C2 - 23707536

VL - 66

SP - 301

EP - 314

JO - Regulatory toxicology and pharmacology : RTP

JF - Regulatory toxicology and pharmacology : RTP

SN - 0273-2300

IS - 3

ER -