Modeling the tissue solubilities and metabolic rate constant (V max) of halogenated methanes, ethanes, and ethylenes

Technical Report · Fri Jan 01 04:00:00 EST 1988

OSTI ID:5714553

Gargas, M L; Seybold, P G; Andersen, M E

Experimental solvent:air and tissue:air partition coefficients for 25 halogenated methanes, ethanes, and ethylenes in saline solution; olive oil; and rat blood, muscle, liver, and fat tissues were examined using theoretical molecular modeling techniques. The metabolic rate constant, V/sub max/, was also investigated by these techniques for 19 chlorinated compounds in this group. Two graph theoretical approaches (the distance method of Wiener and the connectivity index method of Randic, Kier, and Hall) and an approach utilizing ad hoc molecular descriptors were employed. Satisfactory regression models for solubility were obtained with both the Randic-Kier-Hall approach and the ad hoc descriptors approach. Fluorine substituents decrease tissue solubilities, whereas both chlorine and bromine substituents increase tissue solubilities, with the relative influence being chlorine

• Research Organization: Air Force Aerospace Medical Research Lab., Wright-Patterson AFB, OH (USA)
• OSTI ID: 5714553
• Report Number(s): AD-A-205517/6/XAB; AAMRL-TR-88-065
• Country of Publication: United States
• Language: English

Related Subjects

560300* -- Chemicals Metabolism & Toxicology
63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTANT EFFECTS ON LIVING ORGS. AND BIOL. MAT.
AIR
ALKANES
ALKENES
ANIMALS
BIOLOGICAL MATERIALS
BLOOD
BODY
BODY FLUIDS
BROMINE
CHLORINE
DIGESTIVE SYSTEM
DOCUMENT TYPES
ELEMENTS
ETHANE
ETHYLENE
FLUIDS
FLUORINE
GASES
GLANDS
GRAPHS
HALOGENATED ALIPHATIC HYDROCARBONS
HALOGENS
HYDROCARBONS
INDEXES
LIVER
MAMMALS
MATERIALS
MATHEMATICAL MODELS
MATHEMATICS
METABOLISM
METHANE
MOLECULES
NONMETALS
ORGANIC COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
ORGANS
RATS
REGRESSION ANALYSIS
RODENTS
SOLUBILITY
SOLVENTS
STATISTICS
VERTEBRATES