PMID- 17533846
OWN - NLM
STAT- MEDLINE
DCOM- 20070621
LR  - 20190715
IS  - 0013-936X (Print)
IS  - 0013-936X (Linking)
VI  - 41
IP  - 8
DP  - 2007 Apr 15
TI  - Screening and ranking of POPs for global half-life: QSAR approaches for 
      prioritization based on molecular structure.
PG  - 2833-9
AB  - Persistence in the environment is an important criterion in prioritizing 
      hazardous chemicals and in identifying new persistent organic pollutants (POPs). 
      Degradation half-life in various compartments is among the more commonly used 
      criteria for studying environmental persistence, but the limited availability of 
      experimental data or reliable estimates is a serious problem. Available half-life 
      data for degradation in air, water, sediment, and soil, for a set of 250 organic 
      POP-type chemicals, were combined in a multivariate approach by principal 
      component analysis to obtain a ranking of the studied organic pollutants 
      according to their relative overall half-life. A global half-life index (GHLI) 
      applicable for POP screening purposes is proposed. The reliability of this index 
      was verified in comparison with multimedia model results. This global index was 
      then modeled as a cumulative end-point using a QSAR approach based on few 
      theoretical molecular descriptors, and a simple and robust regression model 
      externally validated for its predictive ability was derived. The application of 
      this model could allow a fast preliminary identification and prioritization of 
      not yet known POPs, just from the knowledge of their molecular structure. This 
      model can be applied a priori also in the chemical design of safer and 
      alternative non-POP compounds.
FAU - Gramatica, Paola
AU  - Gramatica P
AD  - QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of 
      Structural and Functional Biology, University of Insubria, via Dunant 3, 21100 
      Varese, Italy. paola.gramatica@uninsubria.it
FAU - Papa, Ester
AU  - Papa E
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
PL  - United States
TA  - Environ Sci Technol
JT  - Environmental science & technology
JID - 0213155
RN  - 0 (Organic Chemicals)
SB  - IM
MH  - Models, Theoretical
MH  - Molecular Structure
MH  - Organic Chemicals/*chemistry
MH  - Quantitative Structure-Activity Relationship
EDAT- 2007/05/31 09:00
MHDA- 2007/06/22 09:00
CRDT- 2007/05/31 09:00
PHST- 2007/05/31 09:00 [pubmed]
PHST- 2007/06/22 09:00 [medline]
PHST- 2007/05/31 09:00 [entrez]
AID - 10.1021/es061773b [doi]
PST - ppublish
SO  - Environ Sci Technol. 2007 Apr 15;41(8):2833-9. doi: 10.1021/es061773b.