PMID- 11572613
OWN - NLM
STAT- MEDLINE
DCOM- 20020205
LR  - 20190906
IS  - 0045-6535 (Print)
IS  - 0045-6535 (Linking)
VI  - 45
IP  - 2
DP  - 2001 Oct
TI  - Reliable QSAR for estimating Koc for persistent organic pollutants: correlation 
      with molecular connectivity indices.
PG  - 213-21
AB  - Several recent studies have shown that n-octanol/water partition coefficients may 
      not be a good predictor for estimating soil sorption coefficients of persistent 
      organic pollutants (POPs), defined here as chemicals with log Kow greater than 5. 
      Thus, an alternative QSAR model was developed that seems to provide reliable 
      estimates for the soil sorption coefficients of persistent organic pollutants. 
      This model is based on a set of calculated molecular connectivity indices and 
      evaluated soil sorption data for 18 POPs. The chemical's size and shape, 
      quantified by 1chi, 3chiC and 4chiC(v) indices, have a dominant effect on the 
      soil sorption process of POPs. The developed QSAR model was rationalized in terms 
      of potential hydrophobic interactions between persistent organic pollutants and 
      soil organic matrix. Its high predictive power has been verified by an extensive 
      internal and external validation procedure.
FAU - Baker, J R
AU  - Baker JR
AD  - Civil and Environmental Engineering, Michigan Technological University, Houghton 
      49931, USA.
FAU - Mihelcic, J R
AU  - Mihelcic JR
FAU - Sabljic, A
AU  - Sabljic A
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
PT  - Research Support, U.S. Gov't, Non-P.H.S.
PL  - England
TA  - Chemosphere
JT  - Chemosphere
JID - 0320657
RN  - 0 (Organic Chemicals)
RN  - 0 (Soil Pollutants)
SB  - IM
MH  - Absorption
MH  - Forecasting
MH  - *Models, Chemical
MH  - Organic Chemicals
MH  - Soil Pollutants/*analysis
MH  - Solubility
MH  - Structure-Activity Relationship
EDAT- 2001/09/27 10:00
MHDA- 2002/02/06 10:01
CRDT- 2001/09/27 10:00
PHST- 2001/09/27 10:00 [pubmed]
PHST- 2002/02/06 10:01 [medline]
PHST- 2001/09/27 10:00 [entrez]
AID - S0045-6535(00)00339-8 [pii]
AID - 10.1016/s0045-6535(00)00339-8 [doi]
PST - ppublish
SO  - Chemosphere. 2001 Oct;45(2):213-21. doi: 10.1016/s0045-6535(00)00339-8.