STP1007: Prediction of Daphnia magna EC50 Values from Rat Oral LD50 and Structural Parameters

    Enslein, K
    President, research associate, manager of QSAR department, and programmer/analyst, Health Designs, Inc., Rochester, NY

    Tuzzeo, TM
    President, research associate, manager of QSAR department, and programmer/analyst, Health Designs, Inc., Rochester, NY

    Blake, BW
    President, research associate, manager of QSAR department, and programmer/analyst, Health Designs, Inc., Rochester, NY

    Hart, JB
    President, research associate, manager of QSAR department, and programmer/analyst, Health Designs, Inc., Rochester, NY

    Landis, WG
    Environmental scientist, Chemical Research, Development, and Engineering Center, MD

    Pages: 13    Published: Jan 1988


    Abstract

    We describe a structure-activity model of Daphnia magna median effective concentration (EC50) based on rat oral median lethal concentration (LD50) and structural parameters. Based on 182 compounds for which both biological end points were available, a regression equation explaining 84% of the variation in D. magna EC50 was developed. The independent parameters used in the equation consist of substructural keys and molecular connectivity indexes (MCI). Alternate models based on octanol/water partition coefficients did not perform as well as those based on MCIs and keys. An equation for twelve cholinesterase-inhibiting compounds explained 80% of the EC50 variation in those compounds, based on one MCI, the molecular weight, and rat oral LD50.

    Keywords:

    toxicology, Daphnia magna, structure-activity relationships, regression, rat oral median lethal dose (LD, 50, ), median effective concentration (EC, 50, ), prediction, aquatic toxicology


    Paper ID: STP10303S

    Committee/Subcommittee: E47.01

    DOI: 10.1520/STP10303S


    CrossRef ASTM International is a member of CrossRef.