Screening the partition behavior of a large number of chemicals with a quantum-chemical software

Chemosphere

Volumn 76, Issue 4, 2009, Pages 460-464

  Wittekindt, Carsten ^a   Goss, Kai Uwe ^b  

^a COSMOlogic GmbH Co KG ^*  (Germany)

^b HELMHOLTZ CENTRE FOR ENVIRONMENTAL RESEARCH UFZ   (Germany)

Author keywords

Fate; Partitioning; Prediction; QSPR

Indexed keywords

ALCOHOLS; ATMOSPHERIC MOVEMENTS; BIOCHEMISTRY; FORECASTING; INDICATORS (CHEMICAL); ISOMERS; QUANTUM CHEMISTRY; QUANTUM THEORY; STATISTICAL MECHANICS; THERMODYNAMICS;

CALIBRATION PROCEDURE; CORRECTION FACTORS; FATE; LONG-RANGE TRANSPORT POTENTIALS; OCTANOL/WATER PARTITION COEFFICIENT; PARTITION BEHAVIORS; PARTITIONING; QSPR;

ORGANIC CHEMICALS;

ORGANIC COMPOUND;

ATMOSPHERIC TRANSPORT; BIOACCUMULATION; MOLECULAR ANALYSIS; QUANTUM MECHANICS; SOFTWARE; STATISTICAL ANALYSIS;

AIR POLLUTION; ARTICLE; BIOACCUMULATION; CANADA; COMPUTER PROGRAM; FOOD CHAIN; HYDROGEN BOND; ISOMER; PARTITION COEFFICIENT; QUANTUM CHEMISTRY; SCREENING; STEREOCHEMISTRY;

EID: 67349185885     PISSN: 00456535     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemosphere.2009.03.046     Document Type: Article

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