Soil contamination by pesticides: molecular modeling of octanol / organic carbone partition coefficient
نویسندگان
چکیده
منابع مشابه
Modeling the Octanol–Water Partition Coefficient of Substituted Phenols by the Use of Structure Information
This work presents the abilities in estimation and prediction of the octanol–water partition coefficient of some para-substituted phenols through the integration of complex structures information by the use of an original molecular descriptors family on the structure–property relationship approach. The proposed approach uses the complex information obtained from para-substituted phenols structu...
متن کاملEstimating the Octanol/Water Partition Coefficient for Aliphatic Organic Compounds Using Semi-Empirical Electrotopological Index
A new possibility for estimating the octanol/water coefficient (log P) was investigated using only one descriptor, the semi-empirical electrotopological index (I(SET)). The predictability of four octanol/water partition coefficient (log P) calculation models was compared using a set of 131 aliphatic organic compounds from five different classes. Log P values were calculated employing atomic-con...
متن کاملRelationship of octanol/water partition coefficient and molecular weight to rat brain capillary permeability.
The rat brain capillary permeability coefficient was determined for 27 compounds. The relationship of permeability to octanol/water partition coefficient and molecular weight was found to be predictable for drugs with molecular weights less than 400.
متن کاملMolecular Descriptors Family on Structure Activity Relationships 6. Octanol-Water Partition Coefficient of Polychlorinated Biphenyls
Octanol-water partition coefficient of two hundred and six polychlorinated biphenyls was model by the use of an original method based on complex information obtained from compounds structure. The regression analysis shows that best results are obtained in four-varied model (r = 0.9168). The prediction ability of the model was studied through leave-one-out analysis (rcv(loo) = 0.9093) and in tra...
متن کاملEstimation of the soil-water partition coefficient normalized to organic carbon for ionizable organic chemicals.
The sorption of organic electrolytes to soil was investigated. A dataset consisting of 164 electrolytes, composed of 93 acids, 65 bases, and six amphoters, was collected from literature and databases. The partition coefficient log Kow of the neutral molecule and the dissociation constant pKa were calculated by the software ACD/Labs. The Henderson-Hasselbalch equation was applied to calculate di...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Energy Procedia
سال: 2019
ISSN: 1876-6102
DOI: 10.1016/j.egypro.2018.11.219