PMID- 11302582
OWN - NLM
STAT- MEDLINE
DCOM- 20010726
LR  - 20190906
IS  - 0045-6535 (Print)
IS  - 0045-6535 (Linking)
VI  - 43
IP  - 3
DP  - 2001 Apr
TI  - QSAR models for estimating properties of persistent organic pollutants required 
      in evaluation of their environmental fate and risk.
PG  - 363-75
AB  - The molecular connectivity indices (MCIs) have been successfully used for over 20 
      years in quantitative structure activity relationships (QSAR) modelling in 
      various areas of physics, chemistry, biology, drug design, and environmental 
      sciences. With this review, we hope to assist present and future QSAR 
      practitioners to apply MCIs more wisely and more critically. First, we have 
      described the methods of calculation and systematics of MCIs. This section should 
      be helpful in rational selection of MCIs for QSAR modelling. Then we have 
      presented our long-term experience in the application of MCIs through several 
      characteristic and successful QSAR models for estimating partitioning and 
      chromatographic properties of persistent organic pollutants (POPs). We have also 
      analysed the trends in calculated MCIs and discussed their physical 
      interpretation. In conclusion, several practical recommendations and warnings, 
      based on our research experience, have been given for the application of MCIs in 
      the QSAR modelling.
FAU - Sabljic, A
AU  - Sabljic A
AD  - Department of Chemistry, Institute Rudjer Boskovic, Zagreb, Croatia. 
      sabljic@rudjer.irb.hr
LA  - eng
PT  - Journal Article
PT  - Review
PL  - England
TA  - Chemosphere
JT  - Chemosphere
JID - 0320657
RN  - 0 (Environmental Pollutants)
RN  - 0 (Polycyclic Aromatic Hydrocarbons)
RN  - 0 (Soil Pollutants)
RN  - 059QF0KO0R (Water)
RN  - DFC2HB4I0K (Polychlorinated Biphenyls)
SB  - IM
MH  - Animals
MH  - Biomass
MH  - Chromatography/methods
MH  - Environmental Monitoring/*methods
MH  - Environmental Pollutants/*analysis
MH  - Fishes
MH  - Forecasting/methods
MH  - *Models, Theoretical
MH  - Polychlorinated Biphenyls/*chemistry
MH  - Polycyclic Aromatic Hydrocarbons/*chemistry
MH  - *Quantitative Structure-Activity Relationship
MH  - Reproducibility of Results
MH  - Risk Assessment
MH  - Soil Pollutants/analysis
MH  - Structure-Activity Relationship
MH  - Terminology as Topic
MH  - Water/chemistry
RF  - 46
EDAT- 2001/04/17 10:00
MHDA- 2001/07/28 10:01
CRDT- 2001/04/17 10:00
PHST- 2001/04/17 10:00 [pubmed]
PHST- 2001/07/28 10:01 [medline]
PHST- 2001/04/17 10:00 [entrez]
AID - S0045-6535(00)00084-9 [pii]
AID - 10.1016/s0045-6535(00)00084-9 [doi]
PST - ppublish
SO  - Chemosphere. 2001 Apr;43(3):363-75. doi: 10.1016/s0045-6535(00)00084-9.