title: Qsar investigation of a large data set for fish, algae and Daphnia toxicity.
abstract: A large data set containing values for fish, algae and Daphnia toxicity for more than 2000 chemicals and mixtures was investigated. The data set was taken from the New Chemicals Data Base of the European Union [hosted by the European Chemicals Bureau, Joint Research Centre, European Commission (http://ecb.jrc.it)]. The data are submitted by industry, according to the requirements of EU Council Directive 67/548/EEC as amended for the seventh time by EU Council Directive 92/32/EEC. The toxicities of neutral chemicals, salts, metal complexes, as well as chemical mixtures were extracted. A baseline effect was demonstrated by chemicals known to act by a narcotic mechanism of action, i.e., a relationship was observed between the toxicity and the logarithm of the octanol-water partition coefficient (log P). However, the prediction of the toxicity of more reactive chemicals was found to require the use of additional descriptors.
authors.affiliation: European Centre for the Validation of Alternative Methods, Institute for Health and Consumer Protection, Joint Research Centre, European Commission, 21020 Ispra (VA), Italy. iglika.lessigiarska@jrc.it
authors.forename: I
authors.initials: I
authors.lastname: Lessigiarska
authors.forename: A P
authors.initials: AP
authors.lastname: Wortha
authors.forename: B
authors.initials: B
authors.lastname: Sokull-Klüttgen
authors.forename: S
authors.initials: S
authors.lastname: Jeram
authors.forename: J C
authors.initials: JC
authors.lastname: Dearden
authors.forename: T I
authors.initials: TI
authors.lastname: Netzeva
authors.forename: M T D
authors.initials: MT
authors.lastname: Cronin
mesh_terms: D000465:Algorithms; D000818:Animals; D003621:Daphnia / Q000187:drug effects* / Q000378:metabolism; D016208:Databases, Factual; D056890:Eukaryota / Q000187:drug effects* / Q000378:metabolism; D005062:European Union; D005399:Fishes / Q000378:metabolism*; D015386:Hazardous Substances / Q000633:toxicity*; D009294:Narcotics / Q000737:chemistry / Q000378:metabolism / Q000633:toxicity; D000442:Octanols / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship; D018675:Toxicity Tests; D014867:Water / Q000737:chemistry
chemical_list: D015386:Hazardous Substances; D009294:Narcotics; D000442:Octanols; D014867:Water