Prediction of EC Values from Rat Oral LD and Structural Parameters

K Enslein; TM Tuzzeo; BW Blake; JB Hart; WG Landis

doi:10.1520/STP10303S

SYMPOSIA PAPER Published: 01 January 1988

STP10303S

Prediction of EC Values from Rat Oral LD and Structural Parameters

Source

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.

Author Information

Enslein, K

Health Designs, Inc., Rochester, NY

Tuzzeo, TM

Health Designs, Inc., Rochester, NY

Blake, BW

Health Designs, Inc., Rochester, NY

Hart, JB

Health Designs, Inc., Rochester, NY

Landis, WG

Chemical Research, Development, and Engineering Center, MD

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Details

Developed by Committee: E47

Pages: 397–409

DOI: 10.1520/STP10303S

ISBN-EB: 978-0-8031-5027-0

ISBN-13: 978-0-8031-1180-6

Prediction of EC Values from Rat Oral LD and Structural Parameters

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