PMID- 36056200
OWN - NLM
STAT- MEDLINE
DCOM- 20220908
LR  - 20240409
IS  - 2045-2322 (Electronic)
IS  - 2045-2322 (Linking)
VI  - 12
IP  - 1
DP  - 2022 Sep 2
TI  - Exploring the role of octanol-water partition coefficient and Henry's law 
      constant in predicting the lipid-water partition coefficients of organic 
      chemicals.
PG  - 14936
LID - 10.1038/s41598-022-19452-6 [doi]
LID - 14936
AB  - Partition coefficients for storage lipid-water (logK(lw)) and phospholipid-water 
      (logK(pw)) phases are key parameters to understand the bioaccumulation and 
      toxicity of organic contaminants. However, the published experimental databases 
      of these properties are dwarfs and current estimation approaches are cumbersome. 
      Here, we present partition models that exploit the correlations of logK(lw), and 
      of logK(pw) with the linear combinations of the octanol-water partition 
      coefficient (logK(ow)) and the dimensionless Henry's law constant (air-water 
      partition coefficient, logK(aw)). The calibrated partition models successfully 
      describe the variations in logK(lw) data (n = 305, R(2) = 0.971, 
      root-mean-square-error (rmse) = 0.375), and in logK(pw) data (n = 131, 
      R(2) = 0.953, rmse = 0.413). With the inputs of logK(ow) and logK(aw) estimated 
      from the U.S. EPA's EPI Suite, our models of logK(lw) and logK(pw) have exhibited 
      rmse = 0.52 with respect to experimental values indicating suitability of these 
      models for inclusion in the EPI Suite. Our models perform similar to or better 
      than the previously reported models such as one parameter partition models, 
      Abraham solvation models, and models based on quantum-chemical calculations. 
      Taken together, our models are robust, easy-to-use, and provide insight into 
      variations of logK(lw) and logK(pw) in terms of hydrophobicity and volatility 
      trait of chemicals.
CI  - (c) 2022. The Author(s).
FAU - Khawar, Muhammad Irfan
AU  - Khawar MI
AUID- ORCID: 0000-0003-2817-8065
AD  - Institute of Environmental Science and Engineering (IESE), School of Civil and 
      Environmental Engineering (SCEE), National University of Sciences and Technology 
      (NUST), Islamabad, H-12, Pakistan.
AD  - Environment and Agriculture Laboratory, School of Interdisciplinary Engineering 
      and Sciences (SINES), National University of Sciences and Technology (NUST), 
      Islamabad, H-12, Pakistan.
FAU - Mahmood, Azhar
AU  - Mahmood A
AUID- ORCID: 0000-0003-0881-2612
AD  - School of Natural Sciences (SNS), National University of Sciences and Technology 
      (NUST), Islamabad, H-12, Pakistan.
FAU - Nabi, Deedar
AU  - Nabi D
AUID- ORCID: 0000-0002-0188-0404
AD  - Institute of Environmental Science and Engineering (IESE), School of Civil and 
      Environmental Engineering (SCEE), National University of Sciences and Technology 
      (NUST), Islamabad, H-12, Pakistan. deedar.nabi@iese.nust.edu.pk.
AD  - Environment and Agriculture Laboratory, School of Interdisciplinary Engineering 
      and Sciences (SINES), National University of Sciences and Technology (NUST), 
      Islamabad, H-12, Pakistan. deedar.nabi@iese.nust.edu.pk.
LA  - eng
PT  - Journal Article
DEP - 20220902
PL  - England
TA  - Sci Rep
JT  - Scientific reports
JID - 101563288
RN  - 0 (Octanols)
RN  - 0 (Organic Chemicals)
RN  - 059QF0KO0R (Water)
SB  - IM
MH  - Octanols/chemistry
MH  - *Organic Chemicals/chemistry
MH  - *Water/chemistry
PMC - PMC9440013
COIS- The authors declare no competing interests.
EDAT- 2022/09/03 06:00
MHDA- 2022/09/09 06:00
PMCR- 2022/09/02
CRDT- 2022/09/02 23:33
PHST- 2022/04/21 00:00 [received]
PHST- 2022/08/29 00:00 [accepted]
PHST- 2022/09/02 23:33 [entrez]
PHST- 2022/09/03 06:00 [pubmed]
PHST- 2022/09/09 06:00 [medline]
PHST- 2022/09/02 00:00 [pmc-release]
AID - 10.1038/s41598-022-19452-6 [pii]
AID - 19452 [pii]
AID - 10.1038/s41598-022-19452-6 [doi]
PST - epublish
SO  - Sci Rep. 2022 Sep 2;12(1):14936. doi: 10.1038/s41598-022-19452-6.