Complex factors in hydrocarbon/water, soil/water and fish/water partitioning.
Many partitioning and toxicological events that appear to correlate simply with log P (octanol/water) can be resolved into greater detail by a factoring process. Log P can be separated into lipophilic (PL) and hydrophilic (PH) contributions that combine well with polarizability (MR) and hydrogen-bonding (HB) to describe partitioning and non-specific binding in phases that differ greatly from n-octanol. In addition, hydrogen-bonding can be factored into donor groups (HBD) and acceptor groups (HBA) for stronger correlations and greater mechanistic insight. These descriptors are applied to a variety of problems in simple partitioning, soil organic matter binding, bioaccumulation in fish, and aquatic narcosis and toxicity.
Magee
P S
PS
BIOSAR Research Project, Vallejo, CA 94591.
D000818:Animals; D004785:Environmental Pollutants / Q000633:toxicity*; D005399:Fishes; D006838:Hydrocarbons; D007221:Industry; D008433:Mathematics; D009294:Narcotics / Q000737:chemistry / Q000633:toxicity*; D010575:Pesticides / Q000737:chemistry* / Q000633:toxicity*; D011036:Poecilia; D011898:Ranidae; D012989:Soil Pollutants / Q000633:toxicity*; D013329:Structure-Activity Relationship; D013816:Thermodynamics; D014867:Water; D014873:Water Pollutants / Q000633:toxicity*
D004785:Environmental Pollutants; D006838:Hydrocarbons; D009294:Narcotics; D010575:Pesticides; D012989:Soil Pollutants; D014873:Water Pollutants; D014867:Water