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פותח על ידי קלירמאש פתרונות בע"מ -
Quantitative structure-activity relationships (QSARs) as a tool for predicting the sorption of organic chemicals in soils
Year:
2002
Source of publication :
Israel Journal of Chemistry
Authors :
גרסטל, זאב
;
.
Volume :
42
Co-Authors:
Gerstl, Z., Inst. Soil, Water Environ. Science, Agricultural Research Organization, Volcani Center, P.O. Box 6, Bet Dagan 50250, Israel
Facilitators :
From page:
55
To page:
65
(
Total pages:
11
)
Abstract:
The use of quantitative structure-activity relationships (QSARs) based on linear free-energy relationships (LFERs), molecular connectivity (MC) indices, and on more sophisticated quantum mechanical approaches, for predicting soil sorption coefficients is reviewed. The nature and energetics of sorption of organic chemicals by soils are also briefly reviewed. On the basis of the data presented we may conclude that from the large body of physicochemical parameters, the n-octanol/water partition coefficient (Kow) has been most successful in modeling sorption data of organic chemicals. From the large set of nonempirical parameters that are defined in terms of a compound's 2- or 3-dimensional structure and can be derived for any chemical without experimental efforts, the MC indices have proven the most reliable and easily available.
Note:
Related Files :
Energy
octanol
organic compound
partition coefficient
PHYSICAL CHEMISTRY
quantitative analysis
Review
water
עוד תגיות
תוכן קשור
More details
DOI :
10.1560/0P99-XT6B-9AMM-X3CM
Article number:
Affiliations:
Database:
סקופוס
Publication Type:
סקירה
;
.
Language:
אנגלית
Editors' remarks:
ID:
28142
Last updated date:
02/03/2022 17:27
Creation date:
17/04/2018 00:37
Scientific Publication
Quantitative structure-activity relationships (QSARs) as a tool for predicting the sorption of organic chemicals in soils
42
Gerstl, Z., Inst. Soil, Water Environ. Science, Agricultural Research Organization, Volcani Center, P.O. Box 6, Bet Dagan 50250, Israel
Quantitative structure-activity relationships (QSARs) as a tool for predicting the sorption of organic chemicals in soils
The use of quantitative structure-activity relationships (QSARs) based on linear free-energy relationships (LFERs), molecular connectivity (MC) indices, and on more sophisticated quantum mechanical approaches, for predicting soil sorption coefficients is reviewed. The nature and energetics of sorption of organic chemicals by soils are also briefly reviewed. On the basis of the data presented we may conclude that from the large body of physicochemical parameters, the n-octanol/water partition coefficient (Kow) has been most successful in modeling sorption data of organic chemicals. From the large set of nonempirical parameters that are defined in terms of a compound's 2- or 3-dimensional structure and can be derived for any chemical without experimental efforts, the MC indices have proven the most reliable and easily available.
Scientific Publication
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