TY  - JOUR
T1  - Modeling of the n-octanol/water partition coefficient of a series of PAHs: QSPR model
AU  - Drıouche, Youssouf
AU  - Haddag, Hamza
AU  - Ferfar, Meriem
AU  - Bouchaala, Laid
AU  - Bouakkadia, Amel
AU  - Rana, Amırı
AU  - Bouarra, Nabil
AU  - Alem, Samia
PY  - 2024
DA  - December
DO  - 10.32571/ijct.1321749
JF  - International Journal of Chemistry and Technology
JO  - Int. J. Chem. Technol.
PB  - Rabia ACEMİOĞLU
WT  - DergiPark
SN  - 2602-277X
SP  - 121
EP  - 127
VL  - 8
IS  - 2
LA  - en
AB  - A simple linear model was used to investigate the correlation between the n-octanol/water partition coefficient (kow) of non-substituted fused polycyclic aromatic hydrocarbons (PAHs). Among (74) 3D-geometrically tested descriptors calculated using the Dragon software, volume V turned out to be the best descriptor to model the considered endpoint (with a squared correlation coefficient (R2) of 0.9844 and a standard error of estimation (s) of 0.132 log units). The correlation coefficient cross-validation (Q2) between experimental and predicted log kow for training and test sets was 0.9811 (for training set) and 0.9828 (for test set), respectively.The reliability of the proposed model was further illustrated using various evaluation techniques: leave-5-out cross-validation, bootstrap, randomization tests, and validation through the test set.
KW  - Polycyclic aromatic hydrocarbons
KW  - log kow
KW  - Solute bulk
KW  - Simple linear model
KW  - QSPR
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UR  - https://doi.org/10.32571/ijct.1321749
L1  - https://dergipark.org.tr/en/download/article-file/3239668
ER  -