The distribution of organic compounds in stored lipids affects their migration, transformation, bioaccumulation, and toxicity in organisms. The storage lipid/water distribution coefficient (log K_lip/w) of organic chemicals, which quantitatively determines such distribution, has become a key parameter to assist their ecological security and health risk. Due to the impossibility to measure K_lip/w values for a huge amount of chemicals, it is necessary to develop predictive approaches. In this work, a quantitative structure-property relationship (QSPR) model for estimating log K_lip/w values of small organic compounds was constructed based on 305 experimental log K_lip/w values. Quantum chemical descriptors and n-octanol/water partitioning coefficient were employed to characterize the intermolecular interactions that dominate log K_lip/w values. The hydrophobic and electrostatic interactions and molecular size have been found to play important roles in governing the distribution of chemicals between lipids and aqueous phases. The regression (R² = 0.959) and validation (Q² = 0.960) results indicate good fitting performance and robustness of the developed model. A comparison with the predictive performance of other commercial software further proves the higher accuracy and stronger predictive ability of the developed K_lip/w predictive model. Thus, it can be used to predict the K_lip/w values of cycloalkanes, long-chain alkanes, halides (with fluorine, chlorine, and bromine as substituents), esters (without phosphate groups), alcohols (without methoxy groups), and aromatic compounds.

存储的脂质中有机化合物的分布会影响它们在生物体中的迁移，转化，生物蓄积和毒性。定量确定这种分布的有机化学品的存储脂质/水分配系数（log K _{lip / w}）已成为帮助其生态安全和健康风险的关键参数。由于无法测量大量化学物质的K _{lip / w}值，因此有必要开发预测方法。在这项工作中，基于305个实验log K _{lip / w}，构建了一种定量结构与物性关系（QSPR）模型，用于估算小型有机化合物的log K _{lip / w}值。价值观。使用量子化学描述符和正辛醇/水分配系数来表征支配log K _{lip / w}值的分子间相互作用。已经发现疏水和静电相互作用以及分子大小在控制化学物质在脂质和水相之间的分布中起重要作用。回归（R ² = 0.959）和验证（Q ² = 0.960）结果表明，开发模型具有良好的拟合性能和鲁棒性。与其他商业软件的预测性能进行比较，进一步证明了所开发的K _{lip / w}的更高准确性和更强的预测能力预测模型。因此，它可以被用来预测ķ_{唇/ w的}环烷烃的值，长链烷烃，卤（氟，氯，和溴的取代基），酯（无磷酸基团），醇（无甲氧基），和芳香族化合物。